N-[1-(3-methylpyridin-2-yl)propyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 453356
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(C1(Oc2cnc(cc2)C)CCNCC1)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)C1(CCNCC1)Oc1ccc(nc1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-18(19-15(2)6-5-11-23-19)25-20(26)21(9-12-22-13-10-21)27-17-8-7-16(3)24-14-17/h5-8,11,14,18,22H,4,9-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: JXCOPTNBOXNHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-N-[1-(3-methylpyridin-2-yl)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.640222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7440212
• LogD (pH = 7.4): -0.49132904
• Log P: 1.688875
• 摩尔折射率: 103.9481 cm^3
• 极化性: 40.908855 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.51
• LOG S: -1.87
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6