2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 614328
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(N2CCC(N3Cc4c(CC3)cccc4)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4/c1-15-13-21-16(2)20(22-15)23-11-8-19(9-12-23)24-10-7-17-5-3-4-6-18(17)14-24/h3-6,13,19H,7-12,14H2,1-2H3
• InChIKey: GDHAOTTUFTVQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87081516
• LogD (pH = 7.4): 0.7537593
• Log P: 2.2943103
• 摩尔折射率: 99.0426 cm^3
• 极化性: 37.53553 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2