N-(2-phenylethyl)-3-(phenylmethanesulfonamidomethyl)piperidine-1-carboxamide

• ChemBase编号: 788726
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: S(=O)(=O)(NCC1CN(C(=O)NCCc2ccccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3S/c26-22(23-14-13-19-8-3-1-4-9-19)25-15-7-12-21(17-25)16-24-29(27,28)18-20-10-5-2-6-11-20/h1-6,8-11,21,24H,7,12-18H2,(H,23,26)
• InChIKey: UDPYKVFGKWMUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-3-(phenylmethanesulfonamidomethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-3-(phenylmethanesulfonamidomethyl)piperidine-1-carboxamide
• 别名: 3-{[(benzylsulfonyl)amino]methyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.609488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2242084
• LogD (pH = 7.4): 2.2239742
• Log P: 2.2242117
• 摩尔折射率: 115.0825 cm^3
• 极化性: 45.26031 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: 2.79
• LOG S: -5.71
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7