[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

• ChemBase编号: 826632
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H31N3O2/c1-15-12-17(16-6-3-7-16)21-18(20-15)22-10-4-8-19(13-22,14-23)9-5-11-24-2/h12,16,23H,3-11,13-14H2,1-2H3
• InChIKey: XRMBUBVOGAWCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• 别名: [1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6737497
• LogD (pH = 7.4): 2.7310417
• Log P: 2.7318244
• 摩尔折射率: 96.9484 cm^3
• 极化性: 36.999813 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7