N-cyclohexyl-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanamide

• ChemBase编号: 435957
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(CCC(=O)NC3CCCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H31N5O/c1-15-14-16(2)21-19(20-15)24-12-10-23(11-13-24)9-8-18(25)22-17-6-4-3-5-7-17/h14,17H,3-13H2,1-2H3,(H,22,25)
• InChIKey: IKFDBZOXBBWDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.396482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11138645
• LogD (pH = 7.4): 1.5301521
• Log P: 1.8774253
• 摩尔折射率: 100.8471 cm^3
• 极化性: 38.42365 Å^3
• 极化表面积: 61.36 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: 2.07
• LOG S: -3.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5