4,5-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 580432
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C17H26N4O/c1-13-14(2)18-12-19-16(13)20-10-6-15(7-11-20)17(22)21-8-4-3-5-9-21/h12,15H,3-11H2,1-2H3
• InChIKey: KNMWXNRQOPJCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(1-piperidinylcarbonyl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4854897
• LogD (pH = 7.4): 1.9499325
• Log P: 1.9609147
• 摩尔折射率: 89.2366 cm^3
• 极化性: 33.212975 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2