5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 768635
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O2/c1-15-12-19(21(28)25-16(15)2)22(29)27-10-3-4-18(14-27)20-24-9-11-26(20)13-17-5-7-23-8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,25,28)
• InChIKey: NAIPFBXEZZKIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06502922
• LogD (pH = 7.4): 0.8188527
• Log P: 0.85062957
• 摩尔折射率: 112.2264 cm^3
• 极化性: 42.017803 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.22
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4