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

• ChemBase编号: 570555
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2nc3c([nH]2)cccc3)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nc2c([nH]1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3/c1-3-30-23(28)24(15-18-8-6-9-19(14-18)29-2)12-7-13-27(17-24)16-22-25-20-10-4-5-11-21(20)26-22/h4-6,8-11,14H,3,7,12-13,15-17H2,1-2H3,(H,25,26)
• InChIKey: IMNNDLKRRHPBDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9222115
• LogD (pH = 7.4): 3.5846374
• Log P: 3.982503
• 摩尔折射率: 116.244 cm^3
• 极化性: 46.74502 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -3.57
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5