1-cyclopentyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 447941
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-25-18-8-4-5-16(13-18)20-14-19(26-22-20)15-21(24)9-11-23(12-10-21)17-6-2-3-7-17/h4-5,8,13-14,17,24H,2-3,6-7,9-12,15H2,1H3
• InChIKey: SSSADWJUKKLCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-cyclopentyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-cyclopentyl-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56597763
• LogD (pH = 7.4): 0.91114646
• Log P: 2.7310834
• 摩尔折射率: 102.0401 cm^3
• 极化性: 40.650726 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.29
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4