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

• ChemBase编号: 862802
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1cc(c2c(C)cccc2)ccc1)C
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)c2ccccc2C)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C28H33N3O3S/c1-21-9-4-5-12-27(21)24-11-8-10-22(15-24)19-29-20-23-16-25(18-26(17-23)30-35(2,33)34)28(32)31-13-6-3-7-14-31/h4-5,8-12,15-18,29-30H,3,6-7,13-14,19-20H2,1-2H3
• InChIKey: QIQRIWAAKLJIFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2826983
• LogD (pH = 7.4): 2.9885614
• Log P: 3.5908463
• 摩尔折射率: 141.793 cm^3
• 极化性: 56.303505 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.86
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7