N-[3-({[(5-chloro-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide

• ChemBase编号: 484534
• 分子式: C21H26ClN3O4S
• 平均质量: 451.96684
• 单一同位素质量: 451.13325501
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1c(ccc(c1)Cl)O)C
• Canonical SMILES: Clc1ccc(c(c1)CNCc1cc(cc(c1)C(=O)N1CCCCC1)NS(=O)(=O)C)O
• InChI: InChI=1S/C21H26ClN3O4S/c1-30(28,29)24-19-10-15(13-23-14-17-11-18(22)5-6-20(17)26)9-16(12-19)21(27)25-7-3-2-4-8-25/h5-6,9-12,23-24,26H,2-4,7-8,13-14H2,1H3
• InChIKey: OHZLADRZZTZHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(5-chloro-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• IUPAC传统名: N-[3-({[(5-chloro-2-hydroxyphenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• 别名: N-[3-{[(5-chloro-2-hydroxybenzyl)amino]methyl}-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.664392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6233882
• LogD (pH = 7.4): 0.9393554
• Log P: 1.1721007
• 摩尔折射率: 118.4013 cm^3
• 极化性: 46.08808 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -4.02
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6