N-methyl-4-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 776654
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(ncc3)NC)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-23-20-14-18(6-10-24-20)22(28)25-11-8-17(9-12-25)21(27)26-13-7-16-4-2-3-5-19(16)15-26/h2-6,10,14,17H,7-9,11-13,15H2,1H3,(H,23,24)
• InChIKey: QTGLSZSUPSSQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.509432
• LogD (pH = 7.4): 1.5974282
• Log P: 1.5986832
• 摩尔折射率: 111.1999 cm^3
• 极化性: 41.159412 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3