N-[4-(dimethylcarbamoyl)-2-methylphenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 639318
• 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(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-14-13-15(18(26)24(2)3)5-6-17(14)23-20(27)25-11-7-16(8-12-25)28-19-21-9-4-10-22-19/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3,(H,23,27)
• InChIKey: IKBSVNYYJFEHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.543653
• LogD (pH = 7.4): 1.5436622
• Log P: 1.5436635
• 摩尔折射率: 107.8986 cm^3
• 极化性: 39.782913 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.43
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4