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

• ChemBase编号: 382529
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCc2ncccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)CCc1ccccn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O/c1-3-25(22(27)8-7-20-6-4-5-13-23-20)18-19-9-16-26(17-10-19)21-11-14-24(2)15-12-21/h4-6,13,19,21H,3,7-12,14-18H2,1-2H3
• InChIKey: UNLLEZLKHNBKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)propanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9076889
• LogD (pH = 7.4): -1.5357047
• Log P: 1.2232368
• 摩尔折射率: 111.4703 cm^3
• 极化性: 43.54995 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6