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

• ChemBase编号: 490965
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c1-2-29-22(28)23(15-17-6-5-7-18(24)14-17)10-12-27(13-11-23)16-21-25-19-8-3-4-9-20(19)26-21/h3-9,14H,2,10-13,15-16H2,1H3,(H,25,26)
• InChIKey: DEIAISKTUYAKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.793519
• LogD (pH = 7.4): 4.025643
• Log P: 4.126969
• 摩尔折射率: 110.1512 cm^3
• 极化性: 43.862556 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5