ethyl 4-(2-methoxyethyl)-1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 363990
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H31N3O4/c1-4-29-21(27)22(12-16-28-3)10-14-24(15-11-22)20(26)9-13-25-17(2)23-18-7-5-6-8-19(18)25/h5-8H,4,9-16H2,1-3H3
• InChIKey: CFGLXRGNGUCREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0630484
• LogD (pH = 7.4): 1.7208451
• Log P: 1.7444938
• 摩尔折射率: 110.387 cm^3
• 极化性: 44.123497 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6