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

• ChemBase编号: 467593
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: C1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H31N5O3/c1-26(17-19-6-2-7-21(16-19)29-15-4-11-25-29)24(32)20-9-10-23(31)28(18-20)14-5-13-27-12-3-8-22(27)30/h2,4,6-7,11,15-16,20H,3,5,8-10,12-14,17-18H2,1H3
• InChIKey: TZVMRBIKKISHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45043266
• LogD (pH = 7.4): 0.45048937
• Log P: 0.45049012
• 摩尔折射率: 122.4824 cm^3
• 极化性: 47.19921 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.25
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 8