2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 456116
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(c2n(ccn2)CCCC)CC1)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H30N4O/c1-4-5-9-24-12-8-21-20(24)17-6-10-23(11-7-17)14-18-16(3)19(25)15(2)13-22-18/h8,12-13,17H,4-7,9-11,14H2,1-3H3,(H,22,25)
• InChIKey: BCUUMJTUURZEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[4-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05510263
• LogD (pH = 7.4): 2.1505501
• Log P: 2.750634
• 摩尔折射率: 103.3822 cm^3
• 极化性: 39.086536 Å^3
• 极化表面积: 50.16 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: 2.6
• LOG S: -2.91
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6