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

• ChemBase编号: 709325
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: C(=O)(c1cscc1)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1ccsc1)Cc1ccncc1
• InChI: InChI=1S/C23H32N4OS/c1-25-11-6-22(7-12-25)26-13-4-20(5-14-26)17-27(16-19-2-9-24-10-3-19)23(28)21-8-15-29-18-21/h2-3,8-10,15,18,20,22H,4-7,11-14,16-17H2,1H3
• InChIKey: ZTAIMZDIWNLFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1216729
• LogD (pH = 7.4): -0.68725175
• Log P: 2.0726938
• 摩尔折射率: 120.2115 cm^3
• 极化性: 46.04971 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: 1.72
• LOG S: -2.39
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6