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

• ChemBase编号: 355739
• 分子式: C26H33ClN2O5S
• 平均质量: 521.06862
• 单一同位素质量: 520.17987085
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C26H33ClN2O5S/c1-2-33-26(30)25-11-3-4-14-28(25)19-20-7-5-9-23(17-20)34-22-12-15-29(16-13-22)35(31,32)24-10-6-8-21(27)18-24/h5-10,17-18,22,25H,2-4,11-16,19H2,1H3
• InChIKey: YUKIAOYSVSSUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(3-chlorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(3-chlorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[(3-chlorophenyl)sulfonyl]-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): 3.1191401
• LogD (pH = 7.4): 4.200906
• Log P: 4.267289
• 摩尔折射率: 136.8306 cm^3
• 极化性: 54.379368 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.49
• LOG S: -5.28
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6