{3-[(2-methylphenyl)methyl]-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 347776
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(N2CC(Cc3c(C)cccc3)(CO)CCC2)c(C(C)C)cncn1
• Canonical SMILES: OCC1(CCCN(C1)c1ncncc1C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-16(2)19-12-22-15-23-20(19)24-10-6-9-21(13-24,14-25)11-18-8-5-4-7-17(18)3/h4-5,7-8,12,15-16,25H,6,9-11,13-14H2,1-3H3
• InChIKey: VTEMKXVVYCYQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: [1-(5-isopropylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(5-isopropylpyrimidin-4-yl)-3-(2-methylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.273064
• LogD (pH = 7.4): 4.3997073
• Log P: 4.4016085
• 摩尔折射率: 104.1788 cm^3
• 极化性: 39.1921 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: 3.8
• LOG S: -4.92
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5