6-methyl-3-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 324351
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-5-6-16(19(27)21-14)20(28)26-11-7-15(8-12-26)18-23-22-17(24(18)2)13-25-9-3-4-10-25/h5-6,15H,3-4,7-13H2,1-2H3,(H,21,27)
• InChIKey: OWGCVSCHSSEGHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.125893
• LogD (pH = 7.4): -0.7475673
• Log P: -0.5955308
• 摩尔折射率: 111.2696 cm^3
• 极化性: 40.624786 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.751513
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.29
• LOG S: -3.06
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1