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

• ChemBase编号: 559502
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)20-13-18(14-26-20)21(25)23-10-8-22(9-11-23)19-7-6-16-4-2-3-5-17(16)12-19/h2-5,13-14,19H,6-12H2,1H3
• InChIKey: IAHJGAHNNPBOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763478
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8641325
• LogD (pH = 7.4): 3.0564241
• Log P: 3.1462452
• 摩尔折射率: 105.221 cm^3
• 极化性: 39.816628 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: 2.67
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3