ethyl 1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 393723
• 分子式: C26H34N2O4S
• 平均质量: 470.62416
• 单一同位素质量: 470.22392858
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4C(C(=O)OCC)CCCC4)ccc3)CC2)sc(cc1)C
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C26H34N2O4S/c1-3-31-26(30)23-9-4-5-14-28(23)18-20-7-6-8-22(17-20)32-21-12-15-27(16-13-21)25(29)24-11-10-19(2)33-24/h6-8,10-11,17,21,23H,3-5,9,12-16,18H2,1-2H3
• InChIKey: OUZJVFPSZYYSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-[3-({1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)benzyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3184466
• LogD (pH = 7.4): 4.400213
• Log P: 4.466596
• 摩尔折射率: 130.8925 cm^3
• 极化性: 50.483578 Å^3

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.42