ethyl 4-(2-benzyl-1-methyl-5-propanamido-1H-1,3-benzodiazole-7-amido)piperidine-1-carboxylate

• ChemBase编号: 855463
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCC(=O)Nc1cc(C(=O)NC2CCN(CC2)C(=O)OCC)c2c(c1)nc(n2C)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O4/c1-4-24(33)28-20-16-21(26(34)29-19-11-13-32(14-12-19)27(35)36-5-2)25-22(17-20)30-23(31(25)3)15-18-9-7-6-8-10-18/h6-10,16-17,19H,4-5,11-15H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: KFHBDXSHGOTMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5752594
• LogD (pH = 7.4): 2.6813939
• Log P: 2.6829467
• 摩尔折射率: 138.5873 cm^3
• 极化性: 53.226242 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.7
• LOG S: -7.69
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5