3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 761411
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCN(CC1)C1CCSCC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N3O2S/c23-18-16-4-2-1-3-14(16)13-17(20-18)19(24)22-9-7-21(8-10-22)15-5-11-25-12-6-15/h1-4,15,17H,5-13H2,(H,20,23)
• InChIKey: PZSXLFCEKKAAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(thian-4-yl)piperazine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.792671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1450171
• LogD (pH = 7.4): 0.5823179
• Log P: 1.1175796
• 摩尔折射率: 101.2914 cm^3
• 极化性: 38.86963 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: 1.0
• LOG S: -2.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2