5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 777743
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-19-6-5-16(13-22-19)20(25)23-11-8-18(9-12-23)24-10-7-15-3-1-2-4-17(15)14-24/h1-6,13,18H,7-12,14H2,(H2,21,22)
• InChIKey: XASUISOCYGVKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7160552
• LogD (pH = 7.4): 0.07728515
• Log P: 1.6102651
• 摩尔折射率: 101.1601 cm^3
• 极化性: 37.717987 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2