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

• ChemBase编号: 520091
• 分子式: C19H29N3O5S
• 平均质量: 411.51566
• 单一同位素质量: 411.18279204
• SMILES: S(=O)(=O)(NCC1CN(C(=O)NCCC(=O)OCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O5S/c1-2-27-18(23)10-11-20-19(24)22-12-6-9-17(14-22)13-21-28(25,26)15-16-7-4-3-5-8-16/h3-5,7-8,17,21H,2,6,9-15H2,1H3,(H,20,24)
• InChIKey: LUDRVQYVYLUTJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.609478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42877218
• LogD (pH = 7.4): 0.42853796
• Log P: 0.4287754
• 摩尔折射率: 106.0166 cm^3
• 极化性: 42.02182 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.42
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7