6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 740652
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O3/c25-19-11-18(21-14-22-19)16-3-1-7-24(12-16)20(26)15-5-8-23(9-6-15)13-17-4-2-10-27-17/h2,4,10-11,14-16H,1,3,5-9,12-13H2,(H,21,22,25)
• InChIKey: MRGANXYIUAGQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.724989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0561733
• LogD (pH = 7.4): 0.71719825
• Log P: 1.612771
• 摩尔折射率: 102.1815 cm^3
• 极化性: 38.997627 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.32
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4