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

• ChemBase编号: 843094
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H26N4O2/c1-18-4-2-5-21(26-18)17-28-14-11-19(12-15-28)24(29)27-20-7-9-22(10-8-20)30-23-6-3-13-25-16-23/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,29)
• InChIKey: ATMLDGFACOFBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55846506
• LogD (pH = 7.4): 2.2817657
• Log P: 2.6998396
• 摩尔折射率: 117.2562 cm^3
• 极化性: 45.1039 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.26
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6