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

• ChemBase编号: 698520
• 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)CCc2cnccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)CCc1cccnc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O/c1-3-25(22(27)7-6-19-5-4-12-23-17-19)18-20-8-15-26(16-9-20)21-10-13-24(2)14-11-21/h4-5,12,17,20-21H,3,6-11,13-16,18H2,1-2H3
• InChIKey: JWEOHXLRHOTFNK-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-3-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.827357
• LogD (pH = 7.4): -1.4103277
• Log P: 1.3493208
• 摩尔折射率: 111.8941 cm^3
• 极化性: 43.54946 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: -1.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6