2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 734954
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1c(scc1C(=O)N)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4OS/c19-17(23)16-12-24-18(20-16)21-9-6-15(7-10-21)22-8-5-13-3-1-2-4-14(13)11-22/h1-4,12,15H,5-11H2,(H2,19,23)
• InChIKey: DUWAGRKRPJBYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.248 cm^3
• 极化性: 36.40323 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.217833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41654596
• LogD (pH = 7.4): 1.3360945
• Log P: 2.4519908

Provided by Chembridge

• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.7