2-chloro-4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol

• ChemBase编号: 621643
• 分子式: C20H23ClFNO2
• 平均质量: 363.8535232
• 单一同位素质量: 363.14013488
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)Cl)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23ClFNO2/c21-18-10-16(4-7-19(18)25)12-23-9-1-8-20(13-23,14-24)11-15-2-5-17(22)6-3-15/h2-7,10,24-25H,1,8-9,11-14H2
• InChIKey: ZOYQOTLRAIQJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3283806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9203774
• LogD (pH = 7.4): 3.4415588
• Log P: 3.5438166
• 摩尔折射率: 99.0852 cm^3
• 极化性: 38.14132 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -3.53
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5