1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 494449
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(c2cc(ncn2)C)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc(c1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-16-12-21(25-15-24-16)27-11-5-6-17(14-27)22(28)26-19-8-2-3-9-20(19)29-18-7-4-10-23-13-18/h2-4,7-10,12-13,15,17H,5-6,11,14H2,1H3,(H,26,28)
• InChIKey: LXYKYINBHNKDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.205633
• LogD (pH = 7.4): 2.813495
• Log P: 2.8295417
• 摩尔折射率: 112.645 cm^3
• 极化性: 41.980923 Å^3
• 极化表面积: 80.24 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: 2.09
• LOG S: -3.82
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5