4-methyl-3-[4-(pyridin-4-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 741337
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CC2)c2ccncc2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCC(CC1)c1ccncc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O3S/c1-13-2-3-16(25(19,23)24)12-17(13)18(22)21-10-6-15(7-11-21)14-4-8-20-9-5-14/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H2,19,23,24)
• InChIKey: LBLNIFMVBXNQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[4-(pyridin-4-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-[4-(pyridin-4-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-methyl-3-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3290577
• LogD (pH = 7.4): 1.441866
• Log P: 1.4442072
• 摩尔折射率: 96.7576 cm^3
• 极化性: 37.38911 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.91
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3