N-[4-(azepan-1-yl)butyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 762811
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(CC(C(=O)NCCCCN2CCCCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCCN1CCCCCC1
• InChI: InChI=1S/C21H37N3O2/c25-20-12-11-18(17-24(20)19-9-3-4-10-19)21(26)22-13-5-8-16-23-14-6-1-2-7-15-23/h18-19H,1-17H2,(H,22,26)
• InChIKey: PFCWRKAJWFLEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(azepan-1-yl)butyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[4-(azepan-1-yl)butyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-[4-(1-azepanyl)butyl]-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.08599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3414723
• LogD (pH = 7.4): -0.54382056
• Log P: 2.1296244
• 摩尔折射率: 105.2457 cm^3
• 极化性: 41.163292 Å^3
• 极化表面积: 52.65 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: 2.73
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7