3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 744556
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C24H34N4OS/c1-19-9-16-30-23(19)24(29)28(17-20-3-10-25-11-4-20)18-21-5-14-27(15-6-21)22-7-12-26(2)13-8-22/h3-4,9-11,16,21-22H,5-8,12-15,17-18H2,1-2H3
• InChIKey: YVNPOHSIZLOWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.475812
• LogD (pH = 7.4): -0.04139095
• Log P: 2.7185547
• 摩尔折射率: 125.0368 cm^3
• 极化性: 47.81301 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6