ethyl 4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 489650
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-2-27-22(26)23-14-10-20(11-15-23)24-12-5-8-21(17-24)25-13-9-18-6-3-4-7-19(18)16-25/h3-4,6-7,20-21H,2,5,8-17H2,1H3
• InChIKey: YRYKSTJOCFLCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(3,4-dihydro-2(1H)-isoquinolinyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75965834
• LogD (pH = 7.4): 0.6255353
• Log P: 2.6685398
• 摩尔折射率: 109.2351 cm^3
• 极化性: 42.482002 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2