N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 859314
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1(c(ncc1)C)CCNC(=O)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C24H36N6O/c1-19-4-3-5-22(27-19)18-28-12-8-23(9-13-28)30-14-6-21(7-15-30)24(31)26-11-17-29-16-10-25-20(29)2/h3-5,10,16,21,23H,6-9,11-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: MLAJNKCXDBVNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2-methylimidazol-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5708747
• LogD (pH = 7.4): -2.1880176
• Log P: 0.4564541
• 摩尔折射率: 123.4462 cm^3
• 极化性: 47.951267 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7