ethyl 1-[(3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 754731
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H32N2O5S2/c1-2-30-24(27)22-9-3-4-13-25(22)18-19-7-5-8-21(17-19)31-20-11-14-26(15-12-20)33(28,29)23-10-6-16-32-23/h5-8,10,16-17,20,22H,2-4,9,11-15,18H2,1H3
• InChIKey: AIHLWJIAWUMHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(2-thienylsulfonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4615335
• LogD (pH = 7.4): 3.543299
• Log P: 3.6096823
• 摩尔折射率: 128.2915 cm^3
• 极化性: 51.2038 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6