1-{6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 773412
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(cc(N2CCC(C(=O)N3CCCCC3)CC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-17-6-12-24(13-7-17)19-14-18(21-15-22-19)23-10-4-16(5-11-23)20(27)25-8-2-1-3-9-25/h14-17,26H,1-13H2
• InChIKey: GPIGTFXBKOXRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.01367055
• LogD (pH = 7.4): 1.2166075
• Log P: 1.3366841
• 摩尔折射率: 108.0703 cm^3
• 极化性: 39.934834 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3