1-(cyclobutylmethyl)-3-hydroxy-3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)piperidin-2-one

• ChemBase编号: 315986
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(Nc2ncccn2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Nc1ncccn1)CC1CCC1
• InChI: InChI=1S/C20H31N5O2/c26-18-20(27,8-2-11-25(18)14-16-4-1-5-16)15-24-12-6-17(7-13-24)23-19-21-9-3-10-22-19/h3,9-10,16-17,27H,1-2,4-8,11-15H2,(H,21,22,23)
• InChIKey: PVZXFLYZAZIMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.507419
• LogD (pH = 7.4): -0.8263224
• Log P: 0.57525414
• 摩尔折射率: 106.0997 cm^3
• 极化性: 40.324047 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.26
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6