ethyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 578189
• 分子式: C21H33N3O5S
• 平均质量: 439.56882
• 单一同位素质量: 439.21409217
• SMILES: S(=O)(=O)(NCC1CN(C2CCN(C(=O)OCC)CC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H33N3O5S/c1-3-29-21(25)23-13-10-18(11-14-23)24-12-4-5-17(16-24)15-22-30(26,27)20-8-6-19(28-2)7-9-20/h6-9,17-18,22H,3-5,10-16H2,1-2H3
• InChIKey: TWKUGAAVBDYBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 10.457447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4781135
• LogD (pH = 7.4): 0.2713729
• Log P: 1.2713805
• 摩尔折射率: 115.8406 cm^3
• 极化性: 45.910503 Å^3
• 极化表面积: 88.18 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.24
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4