1-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 751035
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(nc[nH]1)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C16H26N4O/c1-13-15(18-12-17-13)11-20-8-3-2-5-14(20)7-10-19-9-4-6-16(19)21/h12,14H,2-11H2,1H3,(H,17,18)
• InChIKey: CMVCUGQEEHGMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.055442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.542989
• LogD (pH = 7.4): -0.66099215
• Log P: 0.29017863
• 摩尔折射率: 83.8877 cm^3
• 极化性: 32.281406 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.13
• LOG S: -2.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5