3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 511087
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(CC1)c1cccc(c1)O)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-15-21-23-19-6-1-2-7-20(19)25(21)13-10-22(28)24-11-8-16(9-12-24)17-4-3-5-18(27)14-17/h1-7,14,16,26-27H,8-13,15H2
• InChIKey: INVPIOGHLIAGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
• 别名: 3-(1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.45466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0619814
• LogD (pH = 7.4): 2.1075664
• Log P: 2.1120262
• 摩尔折射率: 107.1742 cm^3
• 极化性: 42.512093 Å^3
• 极化表面积: 78.59 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: 2.82
• LOG S: -3.79
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5