2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 729406
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H23N5O/c1-24-15-18-6-3-2-5-16(18)13-19(24)21(27)26-11-9-25(10-12-26)20-17(14-22)7-4-8-23-20/h2-8,19H,9-13,15H2,1H3
• InChIKey: OWIMIGYIBBFAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52340376
• LogD (pH = 7.4): 2.0313704
• Log P: 2.2560012
• 摩尔折射率: 105.7826 cm^3
• 极化性: 39.842793 Å^3
• 极化表面积: 63.47 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.15
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2