N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 350679
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(O)ccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H26N2O3S/c1-2-9-22(20,21)17-11-15-6-4-8-18(13-15)12-14-5-3-7-16(19)10-14/h3,5,7,10,15,17,19H,2,4,6,8-9,11-13H2,1H3
• InChIKey: YWUDHAVWMYDVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.418718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48848623
• LogD (pH = 7.4): 1.2045583
• Log P: 1.5045882
• 摩尔折射率: 89.1238 cm^3
• 极化性: 35.455593 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6