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

• ChemBase编号: 348407
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c(n1C)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O3/c1-4-31-24(29)25(17-19-8-7-9-20(16-19)30-3)12-14-28(15-13-25)18-23-26-21-10-5-6-11-22(21)27(23)2/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: MKBMVPSSOJRXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.488207
• LogD (pH = 7.4): 3.887553
• Log P: 4.0502715
• 摩尔折射率: 121.2947 cm^3
• 极化性: 48.507477 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 4.0
• LOG S: -3.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5