N-(2,6-dimethylpyridin-3-yl)-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 327659
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)Nc1c(nc(cc1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-7-8-18(15(2)21-14)22-20(26)24-10-9-23(19(25)13-24)12-16-5-4-6-17(11-16)27-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: KFUNGBPWADBBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-4-(3-methoxybenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.497197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41693738
• LogD (pH = 7.4): 0.87283444
• Log P: 0.8835004
• 摩尔折射率: 103.2242 cm^3
• 极化性: 38.944668 Å^3
• 极化表面积: 74.77 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: 1.47
• LOG S: -3.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4