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

• ChemBase编号: 860135
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-4-5-18(20(27)24-15)21(28)25-10-6-17(7-11-25)19-23-9-12-26(19)14-16-3-2-8-22-13-16/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3,(H,24,27)
• InChIKey: RSJWKVXLNZNLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37740543
• LogD (pH = 7.4): 0.42035657
• Log P: 0.45136085
• 摩尔折射率: 108.0984 cm^3
• 极化性: 40.180477 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: -0.46
• LOG S: -1.57
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4