1-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 735120
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)20-12-18(14-26-20)21(25)22-10-7-19(8-11-22)23-9-6-16-4-2-3-5-17(16)13-23/h2-5,12,14,19H,6-11,13H2,1H3
• InChIKey: CVRYKUQZEQTHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763557
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.079849385
• LogD (pH = 7.4): 1.6940631
• Log P: 2.532935
• 摩尔折射率: 105.5958 cm^3
• 极化性: 39.890053 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3