N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 690827
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-27-14-18(25)21-15-3-2-4-16(13-15)22-19(26)24-11-9-23(10-12-24)17-5-7-20-8-6-17/h2-8,13H,9-12,14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: CRNBAPDCWSDSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]phenyl}-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.615402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.074011706
• LogD (pH = 7.4): 0.074298464
• Log P: 0.908919
• 摩尔折射率: 105.0992 cm^3
• 极化性: 38.409595 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.22
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5