N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 515239
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(c2cc(ncn2)OC)CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ncnc(c1)OC)CC
• InChI: InChI=1S/C15H24N4O2/c1-4-18(5-2)15(20)12-7-6-8-19(10-12)13-9-14(21-3)17-11-16-13/h9,11-12H,4-8,10H2,1-3H3
• InChIKey: ZHTBEMOQMKHBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7026557
• LogD (pH = 7.4): 1.7711184
• Log P: 1.7720666
• 摩尔折射率: 83.5818 cm^3
• 极化性: 31.106564 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5