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

• ChemBase编号: 439130
• 分子式: C21H26ClNO2
• 平均质量: 359.88964
• 单一同位素质量: 359.16520676
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)Cl)O)CCc1ccccc1
• InChI: InChI=1S/C21H26ClNO2/c22-19-13-18(7-8-20(19)25)14-23-12-4-10-21(15-23,16-24)11-9-17-5-2-1-3-6-17/h1-3,5-8,13,24-25H,4,9-12,14-16H2
• InChIKey: GSRIIPQUHBUHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.330445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1944258
• LogD (pH = 7.4): 3.7160118
• Log P: 3.8241258
• 摩尔折射率: 103.4698 cm^3
• 极化性: 40.32196 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -3.94
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6