N-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 419208
• Molecular Formular: C29H38N4O2
• Molecular Mass: 474.63762
• Monoisotopic Mass: 474.29947648
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(c(cc3C)OC)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-21-18-28(35-5)22(2)17-25(21)20-33-15-11-24(12-16-33)27(19-23-9-7-6-8-10-23)32(4)29(34)26-13-14-31(3)30-26/h6-10,13-14,17-18,24,27H,11-12,15-16,19-20H2,1-5H3
• InChIKey: OCVFUQPASIOYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0905359
• LogD (pH = 7.4): 3.7271435
• Log P: 5.2389016
• Molar Refractivity: 153.9263 cm^3
• Polarizability: 54.353657 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -5.23
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7