1-benzoyl-4-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}piperazine

• ChemBase编号: 503986
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCN(CC2(c3cc(OC)ccc3)COCC2)CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C1(COCC1)CN1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-5-8-20(16-21)23(10-15-28-18-23)17-24-11-13-25(14-12-24)22(26)19-6-3-2-4-7-19/h2-9,16H,10-15,17-18H2,1H3
• InChIKey: GYHICNAMUMVOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}piperazine
• IUPAC传统名: 1-benzoyl-4-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}piperazine
• 别名: 1-benzoyl-4-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0174857
• LogD (pH = 7.4): 2.4351397
• Log P: 2.605617
• 摩尔折射率: 110.4747 cm^3
• 极化性: 42.52606 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5