6-[1-(3-methylpiperidine-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 793299
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)C1(CNCCC1)C
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C16H24N4O2/c1-16(5-2-6-17-10-16)15(22)20-7-3-12(4-8-20)13-9-14(21)19-11-18-13/h9,11-12,17H,2-8,10H2,1H3,(H,18,19,21)
• InChIKey: BFQXXELIJCNHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-methylpiperidine-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3-methylpiperidine-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(3-methylpiperidin-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.829424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1995273
• LogD (pH = 7.4): -1.2907704
• Log P: 1.0010177
• 摩尔折射率: 84.3843 cm^3
• 极化性: 32.532333 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.49
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2