1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 380525
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-17-12-20(10-11-23-14-17)18(22)13-19-8-6-16(7-9-19)15-4-2-1-3-5-15/h1-5,16-17,21H,6-14H2
• InChIKey: RDCCJLSLKAJNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 4-[(4-phenylpiperidin-1-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3703638
• LogD (pH = 7.4): 0.3091508
• Log P: 0.7309161
• 摩尔折射率: 89.5109 cm^3
• 极化性: 34.94028 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3