2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 425549
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H33N5/c1-18-26-23(20-7-4-11-25-16-20)15-24(27-18)28-13-9-22(10-14-28)29-12-8-19-5-2-3-6-21(19)17-29/h2-3,5-6,15,20,22,25H,4,7-14,16-17H2,1H3
• InChIKey: IPWDAQKYRLQOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1128983
• LogD (pH = 7.4): -0.30591413
• Log P: 3.5382905
• 摩尔折射率: 120.3312 cm^3
• 极化性: 45.699093 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.83
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3