methyl (2R,4S)-4-hydroxy-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 603480
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-14(2)8-11-23-17-7-5-4-6-16(17)21-19(23)13-22-10-9-15(24)12-18(22)20(25)26-3/h4-7,14-15,18,24H,8-13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: ZGOQJMIGJOBVHN-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}piperidine-2-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -2.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.0681229
• LogD (pH = 7.4): 2.2594917
• Log P: 2.2625546
• 摩尔折射率: 100.4804 cm^3
• 极化性: 40.683792 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.147894
• 质子受体: 4
• 质子供体: 1