methyl 1-[5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 368002
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(C(=O)OC)CC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C27H36N4O5/c1-30-24-20(26(33)31-11-9-18(10-12-31)27(34)35-2)15-19(28-23(32)14-17-6-3-4-7-17)16-21(24)29-25(30)22-8-5-13-36-22/h15-18,22H,3-14H2,1-2H3,(H,28,32)
• InChIKey: KNZDZIQERBZFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6-(2-cyclopentylacetamido)-3-methyl-2-(oxolan-2-yl)-1,3-benzodiazole-4-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[5-[(cyclopentylacetyl)amino]-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-7-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.428912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.654803
• LogD (pH = 7.4): 2.6620262
• Log P: 2.6621196
• 摩尔折射率: 136.1077 cm^3
• 极化性: 52.87539 Å^3
• 极化表面积: 102.76 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: 2.1
• LOG S: -6.85
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6