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

• ChemBase编号: 373267
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H26N4O2/c1-18-7-4-9-20(26-18)17-28-14-6-8-19(16-28)24(29)27-22-11-2-3-12-23(22)30-21-10-5-13-25-15-21/h2-5,7,9-13,15,19H,6,8,14,16-17H2,1H3,(H,27,29)
• InChIKey: VDPXFYDCFDINBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2176485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63649774
• LogD (pH = 7.4): 2.3846838
• Log P: 2.855747
• 摩尔折射率: 117.1022 cm^3
• 极化性: 45.10583 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: 2.82
• LOG S: -4.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6