2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 498059
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28ClN3O3/c22-18-8-2-1-7-17(18)21(28)23-14-16-6-3-13-25(15-16)20(27)10-5-12-24-11-4-9-19(24)26/h1-2,7-8,16H,3-6,9-15H2,(H,23,28)
• InChIKey: WBUWCKPCJJCCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.278534
• LogD (pH = 7.4): 1.2785343
• Log P: 1.2785345
• 摩尔折射率: 109.3293 cm^3
• 极化性: 41.826694 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -3.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7