3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 351979
• 分子式: C20H21ClFNO2
• 平均质量: 361.8376432
• 单一同位素质量: 361.12448482
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H21ClFNO2/c21-15-8-10-18(19(22)13-15)20(25)23-11-2-1-5-16(23)9-7-14-4-3-6-17(24)12-14/h3-4,6,8,10,12-13,16,24H,1-2,5,7,9,11H2
• InChIKey: QXKABBNXJCCFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol
• 别名: 3-{2-[1-(4-chloro-2-fluorobenzoyl)-2-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.082209
• LogD (pH = 7.4): 5.07856
• Log P: 5.082256
• 摩尔折射率: 97.7127 cm^3
• 极化性: 37.07071 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.96
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4