{4-[(3-methoxyphenyl)methyl]-1-(naphthalene-2-sulfonyl)piperidin-4-yl}methanol

• ChemBase编号: 763348
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)c1cc2c(cc1)cccc2
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H27NO4S/c1-29-22-8-4-5-19(15-22)17-24(18-26)11-13-25(14-12-24)30(27,28)23-10-9-20-6-2-3-7-21(20)16-23/h2-10,15-16,26H,11-14,17-18H2,1H3
• InChIKey: NHYRYSHEBROKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-(naphthalene-2-sulfonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-(naphthalene-2-sulfonyl)piperidin-4-yl}methanol
• 别名: [4-(3-methoxybenzyl)-1-(2-naphthylsulfonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.593468
• LogD (pH = 7.4): 3.593468
• Log P: 3.593468
• 摩尔折射率: 118.5591 cm^3
• 极化性: 47.92617 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: 4.09
• LOG S: -4.67
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4