ethyl 4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate

• ChemBase编号: 682631
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O3/c1-2-35-28(34)31-19-17-30(18-20-31)27(33)23-7-9-25(10-8-23)29-15-12-26(13-16-29)32-14-11-22-5-3-4-6-24(22)21-32/h3-10,26H,2,11-21H2,1H3
• InChIKey: CHASZFIIAPTZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]benzoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.058417868
• LogD (pH = 7.4): 1.4461162
• Log P: 3.220563
• 摩尔折射率: 139.4252 cm^3
• 极化性: 52.675934 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3