N-[2-(1-methylpiperidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 765034
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)C2N(C)CCCC2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-25-12-5-3-7-20(25)22(28)26-13-10-16-8-9-18(14-17(16)15-26)24-21(27)19-6-2-4-11-23-19/h2,4,6,8-9,11,14,20H,3,5,7,10,12-13,15H2,1H3,(H,24,27)
• InChIKey: BDZQGZCLGUQWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(1-methylpiperidin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049010042
• LogD (pH = 7.4): 1.7946196
• Log P: 2.395309
• 摩尔折射率: 110.5024 cm^3
• 极化性: 41.73011 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: 1.67
• LOG S: -3.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3