4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(1-methyl-1H-indazol-6-yl)piperidine-1-carboxamide

• ChemBase编号: 838389
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-15-21-8-12-25(15)9-5-16-6-10-26(11-7-16)20(27)23-18-4-3-17-14-22-24(2)19(17)13-18/h3-4,8,12-14,16H,5-7,9-11H2,1-2H3,(H,23,27)
• InChIKey: WSTNBTORERFWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(1-methyl-1H-indazol-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-(1-methylindazol-6-yl)piperidine-1-carboxamide
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(1-methyl-1H-indazol-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.990268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62394166
• LogD (pH = 7.4): 1.3917915
• Log P: 1.6368697
• 摩尔折射率: 117.9314 cm^3
• 极化性: 40.82561 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4