methyl 1-[5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 727639
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c1(C(=O)N2CCC(C(=O)OC)CC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C25H34N4O5/c1-33-13-12-29-16-26-21-15-19(27-23(30)17-6-4-3-5-7-17)14-20(22(21)29)24(31)28-10-8-18(9-11-28)25(32)34-2/h14-18H,3-13H2,1-2H3,(H,27,30)
• InChIKey: KNZNNZVZZRIBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.296582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.236969
• LogD (pH = 7.4): 2.3034763
• Log P: 2.3044143
• 摩尔折射率: 128.9967 cm^3
• 极化性: 49.925735 Å^3

Provided by Chembridge

• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.9