1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 767794
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccc(n3nccc3)cc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C25H27ClN4O2/c1-28(17-20-5-10-23(11-6-20)30-15-2-14-27-30)25(32)21-7-12-24(31)29(18-21)16-13-19-3-8-22(26)9-4-19/h2-6,8-11,14-15,21H,7,12-13,16-18H2,1H3
• InChIKey: OMWDKCZGLIIZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5351102
• LogD (pH = 7.4): 3.5351667
• Log P: 3.5351675
• 摩尔折射率: 126.6038 cm^3
• 极化性: 48.95841 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7