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

• ChemBase编号: 419792
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(CCn2c(ncc2)C)CCCC1)C
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H28N4O/c1-14-12-21-18(15(2)19(14)24)13-23-9-5-4-6-17(23)7-10-22-11-8-20-16(22)3/h8,11-12,17H,4-7,9-10,13H2,1-3H3,(H,21,24)
• InChIKey: TUKRKBYBFRUHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4906439
• LogD (pH = 7.4): 0.8275375
• Log P: 1.9288465
• 摩尔折射率: 98.479 cm^3
• 极化性: 37.244717 Å^3
• 极化表面积: 50.16 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: 1.77
• LOG S: -2.1
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5