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

• ChemBase编号: 445821
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c26-18-22-7-2-1-6-21(22)17-25-12-10-24(11-13-25)16-19-9-14-27-23-8-4-3-5-20(23)15-19/h1-8,19,26H,9-18H2
• InChIKey: HOWAQNBTTWWSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)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): 0.0762713
• LogD (pH = 7.4): 1.7399263
• Log P: 3.185884
• 摩尔折射率: 110.6385 cm^3
• 极化性: 43.010838 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.67
• LOG S: -3.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5