1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 373649
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnc(nc1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-17-25-13-18(14-26-17)16-28-12-3-2-6-22(28)23(29)27-19-7-9-20(10-8-19)30-21-5-4-11-24-15-21/h4-5,7-11,13-15,22H,2-3,6,12,16H2,1H3,(H,27,29)
• InChIKey: BVOPYJYZRJIJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-methyl-5-pyrimidinyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6913697
• LogD (pH = 7.4): 2.6504257
• Log P: 2.6927888
• 摩尔折射率: 116.2225 cm^3
• 极化性: 44.208115 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.7
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6