5,6-dimethyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 839870
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-15-13-20(21(26)23-16(15)2)22(27)24-11-8-19(9-12-24)25-10-7-17-5-3-4-6-18(17)14-25/h3-6,13,19H,7-12,14H2,1-2H3,(H,23,26)
• InChIKey: UZBBZYMJRHEUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.006646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7038664
• LogD (pH = 7.4): -0.09629125
• Log P: 1.4811163
• 摩尔折射率: 109.2096 cm^3
• 极化性: 40.987118 Å^3
• 极化表面积: 52.65 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: 2.05
• LOG S: -3.62
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2