3-(hydroxymethyl)-1-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)piperidin-3-ol

• ChemBase编号: 430516
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(cc1)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-17-7-9-18(10-8-17)13-25-20-6-3-2-5-19(20)23-21(25)14-24-12-4-11-22(27,15-24)16-26/h2-3,5-10,26-27H,4,11-16H2,1H3
• InChIKey: BQKAJAHXLNWIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({1-[(4-methylphenyl)methyl]-1,3-benzodiazol-2-yl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0439053
• LogD (pH = 7.4): 2.5318341
• Log P: 2.744767
• 摩尔折射率: 107.0741 cm^3
• 极化性: 42.715923 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.93
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5