(2-{[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 554361
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c26-17-21-7-2-1-6-20(21)16-24-10-12-25(13-11-24)23(27)19-9-14-28-22-8-4-3-5-18(22)15-19/h1-8,19,26H,9-17H2
• InChIKey: YDFFAVLJQIRZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2128391
• LogD (pH = 7.4): 2.3373947
• Log P: 2.4119973
• 摩尔折射率: 110.3669 cm^3
• 极化性: 42.743626 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4