N-(3-chloro-4-propoxyphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 846967
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H23ClN4O2/c1-2-13-26-18-4-3-15(14-17(18)20)22-19(25)24-11-9-23(10-12-24)16-5-7-21-8-6-16/h3-8,14H,2,9-13H2,1H3,(H,22,25)
• InChIKey: PRYCGTPSTCEENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propoxyphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-propoxyphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(3-chloro-4-propoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.669991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1881032
• LogD (pH = 7.4): 2.3364158
• Log P: 3.1710339
• 摩尔折射率: 104.3234 cm^3
• 极化性: 39.075176 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5