5-methoxy-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 632243
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-27-20-12-22-18(11-19(20)25)21(26)24-9-4-7-17(14-24)23-10-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12,17H,4,7-10,13-14H2,1H3,(H,22,25)
• InChIKey: NSDIIYZZHFIDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.256371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44982675
• LogD (pH = 7.4): 1.2256607
• Log P: 1.4822764
• 摩尔折射率: 106.4084 cm^3
• 极化性: 39.83923 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3