1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 442715
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(C(=O)NCCN2C(=O)CCC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCN1CCCC1=O
• InChI: InChI=1S/C19H31N3O3/c23-17-8-5-12-21(17)13-11-20-19(25)15-9-10-18(24)22(14-15)16-6-3-1-2-4-7-16/h15-16H,1-14H2,(H,20,25)
• InChIKey: NYYRXABQHHLWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.6004015
• LogD (pH = 7.4): 0.6004019
• Log P: 0.6004019
• 摩尔折射率: 95.3612 cm^3
• 极化性: 37.189915 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.783543
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.73
• LOG S: -2.16
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3