ethyl 2-[1-(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 650797
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-4-25(33)29-20-16-22(28(35)32-14-10-9-13-21(32)18-26(34)36-5-2)27-23(17-20)30-24(31(27)3)15-19-11-7-6-8-12-19/h6-8,11-12,16-17,21H,4-5,9-10,13-15,18H2,1-3H3,(H,29,33)
• InChIKey: FWXFDDKLFHDHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-benzyl-3-methyl-6-propanamido-1,3-benzodiazole-4-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl (1-{[2-benzyl-1-methyl-5-(propionylamino)-1H-benzimidazol-7-yl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.452772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7011247
• LogD (pH = 7.4): 3.8031697
• Log P: 3.8046546
• 摩尔折射率: 139.5034 cm^3
• 极化性: 53.92792 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.95
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6