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

• ChemBase编号: 754862
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2cnccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-27-18-6-8-19(9-7-18)28(25,26)22-14-17-5-3-11-23(15-17)20(24)12-16-4-2-10-21-13-16/h2,4,6-10,13,17,22H,3,5,11-12,14-15H2,1H3
• InChIKey: WXVOAOLJRHXYBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.45261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9367684
• LogD (pH = 7.4): 1.0163192
• Log P: 1.0178068
• 摩尔折射率: 106.5823 cm^3
• 极化性: 42.047745 Å^3
• 极化表面积: 88.6 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: 2.72
• LOG S: -3.3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5