4-methoxy-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 624565
• 分子式: C21H28N2O3S2
• 平均质量: 420.58862
• 单一同位素质量: 420.15413477
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(SC)ccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C21H28N2O3S2/c1-26-19-8-10-21(11-9-19)28(24,25)22-14-18-6-4-12-23(16-18)15-17-5-3-7-20(13-17)27-2/h3,5,7-11,13,18,22H,4,6,12,14-16H2,1-2H3
• InChIKey: RYAOMLOIBJJSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzenesulfonamide
• 别名: 4-methoxy-N-({1-[3-(methylthio)benzyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1897513
• LogD (pH = 7.4): 2.9332602
• Log P: 3.5269353
• 摩尔折射率: 117.1176 cm^3
• 极化性: 46.278778 Å^3
• 极化表面积: 58.64 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: 4.22
• LOG S: -3.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5