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

• ChemBase编号: 494922
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)CCc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-27(17-13-22-8-2-3-15-26-22)23(29)11-10-21-7-5-16-28(19-21)24(30)12-9-20-6-4-14-25-18-20/h2-4,6,8,14-15,18,21H,5,7,9-13,16-17,19H2,1H3
• InChIKey: AKUZEUWFEKIGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5923438
• LogD (pH = 7.4): 1.7263225
• Log P: 1.7282292
• 摩尔折射率: 117.1548 cm^3
• 极化性: 45.592228 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9