3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 837768
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCN(Cc3ncccc3C)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-4-8-22-19(15)14-24-9-11-25(12-10-24)21(27)18-13-16-6-2-3-7-17(16)20(26)23-18/h2-8,18H,9-14H2,1H3,(H,23,26)
• InChIKey: VFJGQFRXXQIHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.792671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85984594
• LogD (pH = 7.4): 1.3546257
• Log P: 1.3666134
• 摩尔折射率: 103.813 cm^3
• 极化性: 39.62614 Å^3
• 极化表面积: 65.54 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: 0.42
• LOG S: -0.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3