N-(pyridin-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 637335
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1cnccc1)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H21N3O/c1-14(18(22)20-12-15-5-4-9-19-11-15)21-10-8-16-6-2-3-7-17(16)13-21/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,20,22)
• InChIKey: HYSYQKSYZCFSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.213782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15044275
• LogD (pH = 7.4): 1.6983582
• Log P: 1.9248128
• 摩尔折射率: 87.6634 cm^3
• 极化性: 33.845215 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4