6-[(4-benzoylpiperidin-1-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 501669
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(CN2CCC(C(=O)c3ccccc3)CC2)(O)CNCCOC1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C18H26N2O3/c21-17(15-4-2-1-3-5-15)16-6-9-20(10-7-16)13-18(22)12-19-8-11-23-14-18/h1-5,16,19,22H,6-14H2
• InChIKey: IOOXTHIMHMGNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzoylpiperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[(4-benzoylpiperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• 别名: {1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.292398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8252451
• LogD (pH = 7.4): -1.211531
• Log P: 0.72804904
• 摩尔折射率: 89.8381 cm^3
• 极化性: 35.385456 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -0.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4