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

• ChemBase编号: 837836
• 分子式: C21H26ClNO2
• 平均质量: 359.88964
• 单一同位素质量: 359.16520676
• SMILES: c1(CN2CCC(CCc3ccccc3)(CC2)CO)c(ccc(c1)Cl)O
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(Cl)ccc1O)CCc1ccccc1
• InChI: InChI=1S/C21H26ClNO2/c22-19-6-7-20(25)18(14-19)15-23-12-10-21(16-24,11-13-23)9-8-17-4-2-1-3-5-17/h1-7,14,24-25H,8-13,15-16H2
• InChIKey: XXOUKAQMQKDUCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7237387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4539552
• LogD (pH = 7.4): 3.049082
• Log P: 3.3391259
• 摩尔折射率: 103.6238 cm^3
• 极化性: 40.29552 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: 4.46
• LOG S: -4.07
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6