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

• ChemBase编号: 315082
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3cncc3)cccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C23H29N5O3/c29-21-7-3-11-26(21)12-4-13-27-16-19(8-9-22(27)30)23(31)25-15-18-5-1-2-6-20(18)28-14-10-24-17-28/h1-2,5-6,10,14,17,19H,3-4,7-9,11-13,15-16H2,(H,25,31)
• InChIKey: QWFTVCOVQSWTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5706559
• LogD (pH = 7.4): -0.12821324
• Log P: -0.09583997
• 摩尔折射率: 127.1724 cm^3
• 极化性: 45.36988 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.49
• LOG S: -2.42
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8