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

• ChemBase编号: 817729
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(Cc2nccnc2C)CC1
• Canonical SMILES: Cc1nccnc1CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4/c1-16-20(22-10-9-21-16)15-23-11-7-19(8-12-23)24-13-6-17-4-2-3-5-18(17)14-24/h2-5,9-10,19H,6-8,11-15H2,1H3
• InChIKey: YLCIYNNVGDYSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl}-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): -2.0687597
• LogD (pH = 7.4): 0.35579842
• Log P: 1.4833075
• 摩尔折射率: 97.7295 cm^3
• 极化性: 38.007874 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.06
• LOG S: -2.3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3