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

• ChemBase编号: 722360
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2CCCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C20H31N3O4S/c1-27-18-7-9-19(10-8-18)28(25,26)21-14-17-6-5-13-23(15-17)20(24)16-22-11-3-2-4-12-22/h7-10,17,21H,2-6,11-16H2,1H3
• InChIKey: WPXXAYOZKAHMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.453671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1715435
• LogD (pH = 7.4): 0.5673312
• Log P: 1.143004
• 摩尔折射率: 109.5883 cm^3
• 极化性: 43.35813 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5