1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 542135
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(CC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C18H32N2O2/c1-15(2)12-19(3)14-18(22)10-7-11-20(17(18)21)13-16-8-5-4-6-9-16/h16,22H,1,4-14H2,2-3H3
• InChIKey: FAPIMLSPIPIFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7414779
• LogD (pH = 7.4): 0.89922935
• Log P: 2.4010663
• 摩尔折射率: 90.4213 cm^3
• 极化性: 35.537243 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.83
• LOG S: -1.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6