1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 383261
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C23H34N2O3/c26-22(11-5-4-9-20-7-2-1-3-8-20)25-14-6-10-21(19-25)12-13-23(27)24-15-17-28-18-16-24/h1-3,7-8,21H,4-6,9-19H2
• InChIKey: FEEIALZHQUYSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: 4-{3-[1-(5-phenylpentanoyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7912524
• LogD (pH = 7.4): 2.791253
• Log P: 2.791253
• 摩尔折射率: 110.9553 cm^3
• 极化性: 43.209675 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8