ethyl 1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate

• ChemBase编号: 391283
• 分子式: C32H38N4O3S
• 平均质量: 558.73412
• 单一同位素质量: 558.2664621
• SMILES: c1(c(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)ccc(n1)c1sccc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C32H38N4O3S/c1-2-39-32(38)25-9-5-16-36(22-25)30-27(11-12-28(33-30)29-10-6-20-40-29)31(37)34-18-14-26(15-19-34)35-17-13-23-7-3-4-8-24(23)21-35/h3-4,6-8,10-12,20,25-26H,2,5,9,13-19,21-22H2,1H3
• InChIKey: KJFZOOOMEPLGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• 别名: ethyl 1-[3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-6-(2-thienyl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9413545
• LogD (pH = 7.4): 3.5835369
• Log P: 5.0891786
• 摩尔折射率: 160.288 cm^3
• 极化性: 62.10127 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.61
• LOG S: -7.3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5