3-(azocan-1-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 739102
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCN1CCCCCCC1
• InChI: InChI=1S/C19H31N5O/c25-18(9-14-23-12-4-2-1-3-5-13-23)24-15-7-17(8-16-24)22-19-20-10-6-11-21-19/h6,10-11,17H,1-5,7-9,12-16H2,(H,20,21,22)
• InChIKey: HPWKCUIJHPAQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-[1-(3-azocan-1-ylpropanoyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.141477
• LogD (pH = 7.4): -1.2401907
• Log P: 1.3230147
• 摩尔折射率: 102.0568 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5