{4-[(4-chlorophenyl)methyl]-1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl}methanol

• ChemBase编号: 443609
• 分子式: C21H26ClNO4S
• 平均质量: 423.95344
• 单一同位素质量: 423.127107
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(C)ccc1OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClNO4S/c1-16-3-8-19(27-2)20(13-16)28(25,26)23-11-9-21(15-24,10-12-23)14-17-4-6-18(22)7-5-17/h3-8,13,24H,9-12,14-15H2,1-2H3
• InChIKey: DFIFQUHVHKQWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[(2-methoxy-5-methylphenyl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7214572
• LogD (pH = 7.4): 3.7214572
• Log P: 3.7214572
• 摩尔折射率: 111.9549 cm^3
• 极化性: 44.06638 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.59
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4