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

• ChemBase编号: 640806
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2ccncc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-24(16-11-19-6-2-3-12-23-19)21(26)8-7-18-5-4-15-25(17-18)20-9-13-22-14-10-20/h2-3,6,9-10,12-14,18H,4-5,7-8,11,15-17H2,1H3
• InChIKey: PFRAPQZSVSSXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-4-yl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4-pyridinyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.086533
• LogD (pH = 7.4): 1.2726831
• Log P: 2.1135466
• 摩尔折射率: 104.0592 cm^3
• 极化性: 39.998795 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.17
• LOG S: -4.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7