[5-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 444633
• 分子式: C24H32ClNO3
• 平均质量: 417.96878
• 单一同位素质量: 417.20707157
• SMILES: c1(c(OC(C)C)ccc(c1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)CO)OC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H32ClNO3/c1-18(2)29-23-8-7-19(13-21(23)16-27)15-26-11-9-24(17-28,10-12-26)14-20-5-3-4-6-22(20)25/h3-8,13,18,27-28H,9-12,14-17H2,1-2H3
• InChIKey: BEKQEEIHMMLXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2-isopropoxyphenyl]methanol
• 别名: {4-(2-chlorobenzyl)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.532618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2692704
• LogD (pH = 7.4): 3.0283916
• Log P: 4.102083
• 摩尔折射率: 119.4884 cm^3
• 极化性: 46.5079 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.17
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7