1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 464859
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CCN(C(=O)Cc3ccccc3)CC2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)C1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c22-17-13-21(10-11-25-14-17)19(24)16-6-8-20(9-7-16)18(23)12-15-4-2-1-3-5-15/h1-5,16-17,22H,6-14H2
• InChIKey: FUWCBTAILHPILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)piperidin-1-yl]-2-phenylethanone
• 别名: 4-{[1-(phenylacetyl)piperidin-4-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.116087675
• LogD (pH = 7.4): 0.11608829
• Log P: 0.11608839
• 摩尔折射率: 94.0157 cm^3
• 极化性: 36.560436 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: 0.49
• LOG S: -2.14
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3