N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 516819
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)CCc1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-27(18-13-22-6-2-3-14-26-22)23(29)9-8-21-5-4-17-28(19-21)24(30)10-7-20-11-15-25-16-12-20/h2-3,6,11-12,14-16,21H,4-5,7-10,13,17-19H2,1H3
• InChIKey: UFBBQCLQFYNOSO-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-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-{1-[3-(4-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): 1.5676898
• LogD (pH = 7.4): 1.7259037
• Log P: 1.7282292
• 摩尔折射率: 117.1548 cm^3
• 极化性: 45.592075 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: -3.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9