5-methyl-1-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one

• ChemBase编号: 335221
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C1CCC(CN1CC1(CCCC1)N1CCOCC1)(C)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-21(19-7-3-2-4-8-19)12-9-20(25)23(17-21)18-22(10-5-6-11-22)24-13-15-26-16-14-24/h2-4,7-8H,5-6,9-18H2,1H3
• InChIKey: WMFQEWQGCKXYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(1-morpholin-4-ylcyclopentyl)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): 1.3140637
• LogD (pH = 7.4): 2.8201413
• Log P: 3.0440278
• 摩尔折射率: 104.1167 cm^3
• 极化性: 41.037304 Å^3
• 极化表面积: 32.78 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: 3.2
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4