N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}oxane-2-carboxamide

• ChemBase编号: 683449
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(c2c(CNC(=O)C3OCCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-21(19-9-3-4-13-26-19)23-14-17-8-5-11-22-20(17)24-12-10-16-6-1-2-7-18(16)15-24/h1-2,5-8,11,19H,3-4,9-10,12-15H2,(H,23,25)
• InChIKey: NAERLZBPWOWVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}oxane-2-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.992312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3930485
• LogD (pH = 7.4): 3.0335119
• Log P: 3.0552523
• 摩尔折射率: 102.8233 cm^3
• 极化性: 38.935524 Å^3
• 极化表面积: 54.46 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: 3.13
• LOG S: -4.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4