6-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 584691
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(cc(nc1C)C1CCN(CC2CC=CCC2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H25N3O/c1-13-18-16(11-17(21)19-13)15-7-9-20(10-8-15)12-14-5-3-2-4-6-14/h2-3,11,14-15H,4-10,12H2,1H3,(H,18,19,21)
• InChIKey: PHCOWWWDDJBPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.728468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3004475
• LogD (pH = 7.4): 0.9266574
• Log P: 3.242299
• 摩尔折射率: 86.8205 cm^3
• 极化性: 32.75836 Å^3
• 极化表面积: 49.25 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: 1.55
• LOG S: -1.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3