(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 433595
• Molecular Formular: C30H43N5O
• Molecular Mass: 489.69532
• Monoisotopic Mass: 489.34676102
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H43N5O/c1-5-35-25(3)29(24(2)32-35)23-33-16-13-28(14-17-33)30(20-26-10-7-6-8-11-26)34(18-19-36-4)22-27-12-9-15-31-21-27/h6-12,15,21,28,30H,5,13-14,16-20,22-23H2,1-4H3
• InChIKey: XINWPWFHDQHCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• Synonyms: (1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)(2-methoxyethyl)(3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4363616
• LogD (pH = 7.4): 0.44913068
• Log P: 4.0503755
• Molar Refractivity: 160.8 cm^3
• Polarizability: 57.615536 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -3.27
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 10