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

• ChemBase编号: 464379
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2OS/c1-16(24)21-11-17(15-25-21)12-22-9-4-7-20(14-22)23-10-8-18-5-2-3-6-19(18)13-23/h2-3,5-6,11,15,20H,4,7-10,12-14H2,1H3
• InChIKey: ZYKXNPIOFSQGGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8330639
• LogD (pH = 7.4): 2.6240106
• Log P: 3.633742
• 摩尔折射率: 105.0459 cm^3
• 极化性: 40.416542 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4