1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 407753
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-21(19-6-4-3-5-7-19)11-8-20(24)23(17-21)16-18-9-12-22(13-10-18)14-15-25-2/h3-7,18H,8-17H2,1-2H3
• InChIKey: ZXKWIHBMKMDMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6999199
• LogD (pH = 7.4): 0.9647987
• Log P: 2.4058444
• 摩尔折射率: 102.0329 cm^3
• 极化性: 39.926075 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6