2-(azepan-1-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 717525
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(CNC(=O)CN2CCCCCC2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(16-22-10-3-1-2-4-11-22)21-15-18(23-12-5-6-13-23)17-8-7-9-20-14-17/h7-9,14,18H,1-6,10-13,15-16H2,(H,21,24)
• InChIKey: SERYTICGBUCOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-azepan-1-yl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.545125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2594917
• LogD (pH = 7.4): 0.13721655
• Log P: 1.3708308
• 摩尔折射率: 97.2206 cm^3
• 极化性: 38.014984 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6