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

• ChemBase编号: 714697
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)C2CC=CCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)C1CCC=CC1
• InChI: InChI=1S/C22H23N3O2/c26-21(17-8-11-23-12-9-17)24-20-7-6-16-10-13-25(15-19(16)14-20)22(27)18-4-2-1-3-5-18/h1-2,6-9,11-12,14,18H,3-5,10,13,15H2,(H,24,26)
• InChIKey: GQUKHRGWEOJSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-3-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-3-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• 别名: N-[2-(3-cyclohexen-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8069806
• LogD (pH = 7.4): 2.8072147
• Log P: 2.8072183
• 摩尔折射率: 107.8769 cm^3
• 极化性: 39.956844 Å^3
• 极化表面积: 62.3 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: 1.94
• LOG S: -4.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3