N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 532778
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H25N5O3/c1-24(2)18(26)14-15-6-3-4-7-17(15)23-20(27)25-12-8-16(9-13-25)28-19-21-10-5-11-22-19/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: JHFXWQWPEXYEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0103972
• LogD (pH = 7.4): 1.0104064
• Log P: 1.0104074
• 摩尔折射率: 106.9088 cm^3
• 极化性: 40.068195 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5