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

• ChemBase编号: 641985
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-17(26)19-7-4-8-21(15-19)23(27)25-13-11-24(12-14-25)22-10-9-18-5-2-3-6-20(18)16-22/h2-8,15,22H,9-14,16H2,1H3
• InChIKey: ARZQXMSYMJKYFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883304
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8264015
• LogD (pH = 7.4): 3.11572
• Log P: 3.2333639
• 摩尔折射率: 108.3311 cm^3
• 极化性: 41.13975 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: 2.64
• LOG S: -4.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3