[3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 753577
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)nc(ncc1CC)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1CC)CC1CC1
• InChI: InChI=1S/C17H27N3O/c1-3-15-10-18-13(2)19-16(15)20-8-4-7-17(11-20,12-21)9-14-5-6-14/h10,14,21H,3-9,11-12H2,1-2H3
• InChIKey: WYKWXVKBFRTGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6727507
• LogD (pH = 7.4): 3.3114676
• Log P: 3.3312511
• 摩尔折射率: 86.4658 cm^3
• 极化性: 32.620667 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.55
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5