1-{5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 718080
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)19-8-9-20(26-19)21(25)23-12-10-22(11-13-23)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,8-9,18H,6-7,10-14H2,1H3
• InChIKey: BVQHSEQMBWZWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.68628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3473394
• LogD (pH = 7.4): 3.2392237
• Log P: 3.2786846
• 摩尔折射率: 105.0051 cm^3
• 极化性: 39.822258 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: 2.87
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3