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

• ChemBase编号: 609037
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O2/c21-18-11-16(12-22-19(18)25)20(26)23-9-6-17(7-10-23)24-8-5-14-3-1-2-4-15(14)13-24/h1-4,11-12,17H,5-10,13H2,(H,22,25)
• InChIKey: UQNHWHWRUNITBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.428801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6354643
• LogD (pH = 7.4): -0.028450632
• Log P: 1.0983745
• 摩尔折射率: 103.8247 cm^3
• 极化性: 39.150074 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: 1.06
• LOG S: -2.82
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2