methyl 2-({3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 560520
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc(NCC(=O)OC)ccc1
• Canonical SMILES: COC(=O)CNc1cccc(c1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-11-19(12-16(2)23-15)24-7-9-25(10-8-24)21(27)17-5-4-6-18(13-17)22-14-20(26)28-3/h4-6,11-13,22H,7-10,14H2,1-3H3
• InChIKey: AMVRPNDFGKAWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: methyl 2-({3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}amino)acetate
• 别名: methyl N-(3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}phenyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.322689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7602248
• LogD (pH = 7.4): -0.4608717
• Log P: 1.1512015
• 摩尔折射率: 109.552 cm^3
• 极化性: 40.601307 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5