4-methoxy-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 490066
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CSc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O4S2/c1-27-18-9-11-20(12-10-18)29(25,26)22-14-17-6-5-13-23(15-17)21(24)16-28-19-7-3-2-4-8-19/h2-4,7-12,17,22H,5-6,13-16H2,1H3
• InChIKey: UYAKORXILYOFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(phenylthio)acetyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3925931
• LogD (pH = 7.4): 2.3922567
• Log P: 2.3925974
• 摩尔折射率: 116.4227 cm^3
• 极化性: 45.98004 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.14
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6