ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 463970
• 分子式: C29H35N3O5S
• 平均质量: 537.6703
• 单一同位素质量: 537.22974224
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C29H35N3O5S/c1-2-36-29(33)26-12-3-4-17-31(26)21-22-8-5-11-25(20-22)37-24-14-18-32(19-15-24)38(34,35)27-13-6-9-23-10-7-16-30-28(23)27/h5-11,13,16,20,24,26H,2-4,12,14-15,17-19,21H2,1H3
• InChIKey: JTPXSLSOICZEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(8-quinolinylsulfonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6727464
• LogD (pH = 7.4): 3.7545156
• Log P: 3.820899
• 摩尔折射率: 145.9471 cm^3
• 极化性: 59.103954 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.87
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6