ethyl 2-{[3-(phenylmethanesulfonamidomethyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 588920
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(NCC1CN(C(=O)NCC(=O)OCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O5S/c1-2-26-17(22)12-19-18(23)21-10-6-9-16(13-21)11-20-27(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3,(H,19,23)
• InChIKey: XXVSKSTZNWFNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(phenylmethanesulfonamidomethyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(phenylmethanesulfonamidomethyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-[(3-{[(benzylsulfonyl)amino]methyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 10.609436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19175963
• LogD (pH = 7.4): 0.1915252
• Log P: 0.19176267
• 摩尔折射率: 101.3172 cm^3
• 极化性: 40.190453 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.86
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6