5-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 852087
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCCn1c(ncc1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCn1ccnc1C)C
• InChI: InChI=1S/C19H31N3O/c1-16(2)7-5-9-19(4)10-8-18(23)22(15-19)13-6-12-21-14-11-20-17(21)3/h7,11,14H,5-6,8-10,12-13,15H2,1-4H3
• InChIKey: INXDCVPYFBJCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-(2-methylimidazol-1-yl)propyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 5-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5683951
• LogD (pH = 7.4): 2.3363013
• Log P: 2.5812747
• 摩尔折射率: 95.6745 cm^3
• 极化性: 36.770676 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7