4-methoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 558760
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ccc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H27N3O3S/c1-16-5-3-7-18(22-16)15-23-12-4-6-17(14-23)13-21-27(24,25)20-10-8-19(26-2)9-11-20/h3,5,7-11,17,21H,4,6,12-15H2,1-2H3
• InChIKey: WWINMTGXBYQKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39973238
• LogD (pH = 7.4): 1.752362
• Log P: 1.8938878
• 摩尔折射率: 106.2711 cm^3
• 极化性: 42.26481 Å^3
• 极化表面积: 71.53 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: 2.67
• LOG S: -3.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5