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

• ChemBase编号: 444578
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-17-25-12-18(13-26-17)15-28-11-5-6-19(16-28)23(29)27-21-8-2-3-9-22(21)30-20-7-4-10-24-14-20/h2-4,7-10,12-14,19H,5-6,11,15-16H2,1H3,(H,27,29)
• InChIKey: OKPPWGGAVDFNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024354992
• LogD (pH = 7.4): 1.8193668
• Log P: 2.402526
• 摩尔折射率: 116.4785 cm^3
• 极化性: 44.21016 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: 1.87
• LOG S: -3.93
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6