3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 422740
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)CN2CCCCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C24H38N4O2/c1-26(18-13-22-10-4-5-14-25-22)23(29)12-11-21-9-8-17-28(19-21)24(30)20-27-15-6-2-3-7-16-27/h4-5,10,14,21H,2-3,6-9,11-13,15-20H2,1H3
• InChIKey: DFWHOMDEOSXDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(azepan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(1-azepanylacetyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9237579
• LogD (pH = 7.4): 0.89035636
• Log P: 1.8534265
• 摩尔折射率: 120.1608 cm^3
• 极化性: 46.9041 Å^3

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.68