4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 710623
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(CC1)C(COC)C
• Canonical SMILES: COCC(C1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C19H32N4O/c1-14(13-24-3)16-6-10-23(11-7-16)19-12-18(21-15(2)22-19)17-4-8-20-9-5-17/h12,14,16-17,20H,4-11,13H2,1-3H3
• InChIKey: BGAOOSHNQFIESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 4-[4-(1-methoxypropan-2-yl)piperidin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine
• 别名: 4-[4-(2-methoxy-1-methylethyl)piperidin-1-yl]-2-methyl-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7708029
• LogD (pH = 7.4): 0.17348258
• Log P: 2.6711438
• 摩尔折射率: 99.555 cm^3
• 极化性: 37.90224 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 1.69
• LOG S: -2.06
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5