6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 613818
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c27-23(17-24-11-16-28-19-23)18-25-12-14-26(15-13-25)22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22,24,27H,11-19H2
• InChIKey: ZOJPLIJZRXZVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2917585
• LogD (pH = 7.4): -0.22778802
• Log P: 2.2565322
• 摩尔折射率: 112.5846 cm^3
• 极化性: 44.63039 Å^3
• 极化表面积: 47.97 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: 2
• Log P: 1.53
• LOG S: -1.81
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 5