N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 326169
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2CCN(C3CCN(CC3)C)CC2)[nH]cnc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1cnc[nH]1)Cc1ccncc1
• InChI: InChI=1S/C22H32N6O/c1-26-10-6-20(7-11-26)27-12-4-19(5-13-27)16-28(15-18-2-8-23-9-3-18)22(29)21-14-24-17-25-21/h2-3,8-9,14,17,19-20H,4-7,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: RLAASYLTWUSUET-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)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.343729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2435756
• LogD (pH = 7.4): -2.672144
• Log P: -0.75122017
• 摩尔折射率: 115.938 cm^3
• 极化性: 44.209816 Å^3
• 极化表面积: 68.36 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.42
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6