methyl({2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 510765
• Molecular Formular: C30H33N5O
• Molecular Mass: 479.61592
• Monoisotopic Mass: 479.2685107
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H33N5O/c1-34(22-24-11-8-16-31-21-24)29(19-23-9-4-2-5-10-23)26-14-17-35(18-15-26)30(36)28-20-27(32-33-28)25-12-6-3-7-13-25/h2-13,16,20-21,26,29H,14-15,17-19,22H2,1H3,(H,32,33)
• InChIKey: GEWOXPMCGXNQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: methyl({2-phenyl-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• Synonyms: N-methyl-2-phenyl-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.145386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2074316
• LogD (pH = 7.4): 2.4826972
• Log P: 3.8126495
• Molar Refractivity: 145.0215 cm^3
• Polarizability: 56.566315 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -6.17
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8