1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 390777
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(C(=O)N2CCN(c3nccnc3)CC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H25N5O/c1-16(25-9-6-17-4-2-3-5-18(17)15-25)20(26)24-12-10-23(11-13-24)19-14-21-7-8-22-19/h2-5,7-8,14,16H,6,9-13,15H2,1H3
• InChIKey: NZXHMZWGKGAFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-{1-methyl-2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49624667
• LogD (pH = 7.4): 1.1589426
• Log P: 1.5390406
• 摩尔折射率: 102.6527 cm^3
• 极化性: 38.88044 Å^3
• 极化表面积: 52.57 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: 1.93
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3