(2-{[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 695243
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2cc3c(OCCCO3)cc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H28N2O3/c25-17-20-5-2-1-4-19(20)16-24-10-8-23(9-11-24)15-18-6-7-21-22(14-18)27-13-3-12-26-21/h1-2,4-7,14,25H,3,8-13,15-17H2
• InChIKey: WUEOFPJULGNWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06555034
• LogD (pH = 7.4): 1.6823492
• Log P: 2.291978
• 摩尔折射率: 107.9021 cm^3
• 极化性: 41.898766 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.58
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5