2-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 365251
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H33N3O2/c28-23(19-7-8-19)25-14-10-22(11-15-25)26-12-3-6-21(17-26)24(29)27-13-9-18-4-1-2-5-20(18)16-27/h1-2,4-5,19,21-22H,3,6-17H2
• InChIKey: AFEIQTWCTYKYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 1'-(cyclopropylcarbonyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.95
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.5273616
• LogD (pH = 7.4): -0.24128047
• Log P: 1.8574554
• 摩尔折射率: 114.8753 cm^3
• 极化性: 44.499466 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0