3-(1,2-oxazinan-2-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 439576
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN2OCCCC2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20(11-10-18-7-2-1-3-8-18)19-9-6-13-22(17-19)21(25)12-15-23-14-4-5-16-26-23/h1-3,7-8,19H,4-6,9-17H2
• InChIKey: LWUVENDGVVQZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[3-(3-phenylpropanoyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-3-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 19.649937
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4018652
• LogD (pH = 7.4): 2.401988
• Log P: 2.4019897
• 摩尔折射率: 101.9828 cm^3
• 极化性: 39.992775 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7