[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 542523
• Molecular Formular: C23H35ClN4O2
• Molecular Mass: 435.0026
• Monoisotopic Mass: 434.24485406
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H35ClN4O2/c1-18-21(23(24)26(2)25-18)17-28(13-14-29-3)15-19-9-11-27(12-10-19)16-20-7-5-6-8-22(20)30-4/h5-8,19H,9-17H2,1-4H3
• InChIKey: GJGCNOPKBXYYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1796439
• LogD (pH = 7.4): 1.1484197
• Log P: 2.8001614
• Molar Refractivity: 135.2899 cm^3
• Polarizability: 47.94146 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -2.53
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8