2-(1-propylpiperidin-4-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 359235
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H31N5O/c1-2-10-23-11-4-16(5-12-23)15-18(25)24-13-6-17(7-14-24)22-19-20-8-3-9-21-19/h3,8-9,16-17H,2,4-7,10-15H2,1H3,(H,20,21,22)
• InChIKey: ZYIPWCHCCOXJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
• 别名: N-{1-[2-(1-propylpiperidin-4-yl)acetyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3342152
• LogD (pH = 7.4): -0.932919
• Log P: 1.0095577
• 摩尔折射率: 102.1584 cm^3
• 极化性: 38.579464 Å^3
• 极化表面积: 61.36 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: 0.89
• LOG S: -2.48
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6