{4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 361120
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(C(=O)N2CC(COCC2)CO)CC1)c1c(C)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-15-4-2-3-5-18(15)20(25)21-8-6-17(7-9-21)19(24)22-10-11-26-14-16(12-22)13-23/h2-5,16-17,23H,6-14H2,1H3
• InChIKey: QTFWOZDGRFLJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-(2-methylbenzoyl)piperidin-4-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6433617
• LogD (pH = 7.4): 0.6433632
• Log P: 0.6433632
• 摩尔折射率: 99.8927 cm^3
• 极化性: 38.11058 Å^3
• 极化表面积: 70.08 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: 0.07
• LOG S: -3.2
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3