2-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 464712
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)OCCO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c22-19-5-1-3-17(13-19)21(25)18-4-2-10-23(15-18)14-16-6-8-20(9-7-16)26-12-11-24/h1,3,5-9,13,18,24H,2,4,10-12,14-15H2
• InChIKey: RJEHJYDJXRFDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: (3-chlorophenyl){1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.07801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2252246
• LogD (pH = 7.4): 2.9845197
• Log P: 3.6541712
• 摩尔折射率: 104.206 cm^3
• 极化性: 40.501377 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7