5-methyl-5-(4-methylpent-3-en-1-yl)-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one

• ChemBase编号: 427679
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCCNc1cnccc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCNc1cccnc1)C
• InChI: InChI=1S/C20H31N3O/c1-17(2)7-4-10-20(3)11-9-19(24)23(16-20)14-6-13-22-18-8-5-12-21-15-18/h5,7-8,12,15,22H,4,6,9-11,13-14,16H2,1-3H3
• InChIKey: RZGKQWDKTLFEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2989345
• LogD (pH = 7.4): 2.6017215
• Log P: 2.6081097
• 摩尔折射率: 101.4192 cm^3
• 极化性: 38.44081 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.14
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8