1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 710940
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCCCc2ccccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-21(12-5-4-10-19-8-2-1-3-9-19)23-13-7-6-11-20(23)18-22-14-16-25-17-15-22/h1-3,8-9,20H,4-7,10-18H2
• InChIKey: KYBMJZFMDJQGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-5-phenylpentan-1-one
• 别名: 4-{[1-(5-phenylpentanoyl)-2-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9422473
• LogD (pH = 7.4): 3.1905155
• Log P: 3.2953868
• 摩尔折射率: 101.69 cm^3
• 极化性: 39.850483 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7