{3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl}methanol

• ChemBase编号: 450005
• 分子式: C21H24ClNO5S
• 平均质量: 437.93696
• 单一同位素质量: 437.10637155
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO5S/c22-17-4-1-3-16(11-17)13-21(15-24)7-2-8-23(14-21)29(25,26)18-5-6-19-20(12-18)28-10-9-27-19/h1,3-6,11-12,24H,2,7-10,13-15H2
• InChIKey: GLWOFOFLMRPVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.058036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0347471
• LogD (pH = 7.4): 3.0347471
• Log P: 3.0347471
• 摩尔折射率: 111.2539 cm^3
• 极化性: 44.20158 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.41
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4