ethyl 1-[7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 371704
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N1CCC(C(=O)OCC)CC1)c2)c1ccncc1)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C27H31N5O4/c1-3-36-27(35)19-9-13-32(14-10-19)26(34)20-15-21-23(22(16-20)30-25(33)18-5-4-6-18)31(2)24(29-21)17-7-11-28-12-8-17/h7-8,11-12,15-16,18-19H,3-6,9-10,13-14H2,1-2H3,(H,30,33)
• InChIKey: FMKFVPIMBQFELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[7-[(cyclobutylcarbonyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazol-5-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.245986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5853462
• LogD (pH = 7.4): 2.625611
• Log P: 2.6261582
• 摩尔折射率: 146.4445 cm^3
• 极化性: 53.05644 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.81
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5