2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 635904
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-2-6-17-19(14)22-20(21-17)15-7-10-24(11-8-15)18(26)13-23-9-3-5-16(25)12-23/h2,4,6,15-16,25H,3,5,7-13H2,1H3,(H,21,22)
• InChIKey: RTHJCTOOWJMENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2764713
• 摩尔折射率: 101.3804 cm^3
• 极化性: 40.403824 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.2640915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.085869
• LogD (pH = 7.4): 0.9061198

Provided by Chembridge

• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2