5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-2-one

• ChemBase编号: 591314
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C23H33N3O2/c1-18(2)5-4-11-23(3)12-6-21(27)26(17-23)20-9-15-25(16-10-20)22(28)19-7-13-24-14-8-19/h5,7-8,13-14,20H,4,6,9-12,15-17H2,1-3H3
• InChIKey: CGWDNIDPEKDHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-2-one
• 别名: 1'-isonicotinoyl-5-methyl-5-(4-methylpent-3-en-1-yl)-1,4'-bipiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.378654
• LogD (pH = 7.4): 2.3814895
• Log P: 2.3815258
• 摩尔折射率: 112.6638 cm^3
• 极化性: 43.077896 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5