N-(6-methoxypyridin-3-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 645956
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H22N4O3/c1-24-17-7-6-15(11-20-17)21-18(23)22-9-3-5-16(12-22)25-13-14-4-2-8-19-10-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,21,23)
• InChIKey: YFRMOGUYGZEUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(6-methoxypyridin-3-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4089826
• LogD (pH = 7.4): 1.4684354
• Log P: 1.4692663
• 摩尔折射率: 94.7213 cm^3
• 极化性: 35.848675 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.37
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5