1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 683359
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c19-16-5-3-15(4-6-16)12-20-8-10-22(11-9-20)18(24)14-21-7-1-2-17(23)13-21/h3-6,17,23H,1-2,7-14H2
• InChIKey: BYWZOQYHFBRXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[4-(4-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2244235
• LogD (pH = 7.4): 0.89828265
• Log P: 1.2596622
• 摩尔折射率: 96.6593 cm^3
• 极化性: 37.715927 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.23
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4