{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 766282
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C2CCN(c3cc4c(cc3)CCC4)CC2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c23-14-16-13-22(10-11-24-15-16)19-6-8-21(9-7-19)20-5-4-17-2-1-3-18(17)12-20/h4-5,12,16,19,23H,1-3,6-11,13-15H2
• InChIKey: WLSZPXDKILKBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98093265
• LogD (pH = 7.4): 0.6109512
• Log P: 2.2609646
• 摩尔折射率: 98.7431 cm^3
• 极化性: 37.746082 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3