4-{6-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase编号: 783422
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(C1)(C)C)C(=O)N1CCC(c2cc(nc(n2)C)N2CCOCC2)CC1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-21-17(12-18(22-14)23-8-10-26-11-9-23)15-4-6-24(7-5-15)19(25)16-13-20(16,2)3/h12,15-16H,4-11,13H2,1-3H3
• InChIKey: SPEQIWZMCTWGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(2,2-dimethylcyclopropyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0188117
• LogD (pH = 7.4): 2.4051583
• Log P: 2.413212
• 摩尔折射率: 102.1752 cm^3
• 极化性: 38.784473 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3