1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 561605
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-15-17-9-7-16(8-10-17)13-22(27)25-11-3-4-18(14-25)12-21-23-19-5-1-2-6-20(19)24-21/h1-2,5-10,18,26H,3-4,11-15H2,(H,23,24)
• InChIKey: CWXLOKGMYUSHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 11.827686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1945195
• LogD (pH = 7.4): 2.4256005
• Log P: 2.429634
• 摩尔折射率: 105.4426 cm^3
• 极化性: 41.920444 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5