N-(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]aniline

• ChemBase编号: 381161
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H22N4O2/c1-2-10-20-17-7-4-3-6-16(17)18(24)23-13-8-15(9-14-23)25-19-21-11-5-12-22-19/h2-7,11-12,15,20H,1,8-10,13-14H2
• InChIKey: KRUUNBIUXVDTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]aniline
• IUPAC传统名: N-(prop-2-en-1-yl)-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]aniline
• 别名: N-allyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 17.932447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5322006
• LogD (pH = 7.4): 2.532746
• Log P: 2.532753
• 摩尔折射率: 98.8808 cm^3
• 极化性: 36.554733 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6