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

• ChemBase编号: 458700
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-15-12-19(21(28)25-16(15)2)22(29)26-9-5-18(6-10-26)20-24-8-11-27(20)14-17-4-3-7-23-13-17/h3-4,7-8,11-13,18H,5-6,9-10,14H2,1-2H3,(H,25,28)
• InChIKey: HUOYJZGEPYMUQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13404341
• LogD (pH = 7.4): 0.6637931
• Log P: 0.6947221
• 摩尔折射率: 112.3804 cm^3
• 极化性: 42.019505 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: 0.13
• LOG S: -2.17
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4