ethyl 1-(1-{2-[benzyl(methyl)amino]-6-(thiophen-3-yl)pyridine-3-carbonyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 851978
• 分子式: C31H38N4O3S
• 平均质量: 546.72342
• 单一同位素质量: 546.2664621
• SMILES: c1(c(nc(c2cscc2)cc1)N(Cc1ccccc1)C)C(=O)N1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(nc1N(Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C31H38N4O3S/c1-3-38-31(37)24-10-7-16-35(21-24)26-13-17-34(18-14-26)30(36)27-11-12-28(25-15-19-39-22-25)32-29(27)33(2)20-23-8-5-4-6-9-23/h4-6,8-9,11-12,15,19,22,24,26H,3,7,10,13-14,16-18,20-21H2,1-2H3
• InChIKey: ALDOUODBZYUHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{2-[benzyl(methyl)amino]-6-(thiophen-3-yl)pyridine-3-carbonyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{2-[benzyl(methyl)amino]-6-(thiophen-3-yl)pyridine-3-carbonyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[2-[benzyl(methyl)amino]-6-(3-thienyl)-3-pyridinyl]carbonyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8310224
• LogD (pH = 7.4): 3.4497492
• Log P: 5.052584
• 摩尔折射率: 157.1943 cm^3
• 极化性: 61.06179 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -8.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7