2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 583894
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C19H20ClNO2/c20-17-8-3-6-14(11-17)19(23)16-7-4-10-21(13-16)12-15-5-1-2-9-18(15)22/h1-3,5-6,8-9,11,16,22H,4,7,10,12-13H2
• InChIKey: XMEFQHNAHHMCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenol
• 别名: (3-chlorophenyl)[1-(2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 8.1991005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1509922
• LogD (pH = 7.4): 2.8025107
• Log P: 3.4510872
• 摩尔折射率: 93.4314 cm^3
• 极化性: 36.126102 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.56
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4