1-[1-(morpholine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 433768
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18(9-8-16-5-2-1-3-6-16)17-7-4-10-21(15-17)19(23)20-11-13-24-14-12-20/h1-3,5-6,17H,4,7-15H2
• InChIKey: PTNISCOZVGIHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(morpholine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(morpholine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(4-morpholinylcarbonyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.63673
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.149922
• LogD (pH = 7.4): 2.1499221
• Log P: 2.1499221
• 摩尔折射率: 92.9058 cm^3
• 极化性: 35.92352 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4