N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide

• ChemBase编号: 319393
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1ccccc1)C
• Canonical SMILES: O=C(c1cc(CNCc2ccccc2)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C21H27N3O3S/c1-28(26,27)23-20-13-18(16-22-15-17-8-4-2-5-9-17)12-19(14-20)21(25)24-10-6-3-7-11-24/h2,4-5,8-9,12-14,22-23H,3,6-7,10-11,15-16H2,1H3
• InChIKey: GIXKROGDEUSOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide
• IUPAC传统名: N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide
• 别名: N-[3-[(benzylamino)methyl]-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.086168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8234573
• LogD (pH = 7.4): 0.8909023
• Log P: 1.4424802
• 摩尔折射率: 111.6156 cm^3
• 极化性: 43.58045 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.68
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6