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

• ChemBase编号: 643487
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC1CCCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C24H34N2O3/c1-28-21-10-4-9-20(16-21)23-17-22(29-25-23)18-24(27)11-14-26(15-12-24)13-5-8-19-6-2-3-7-19/h4,9-10,16-17,19,27H,2-3,5-8,11-15,18H2,1H3
• InChIKey: ISZJATCSGMXTQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6935919
• LogD (pH = 7.4): 2.3186882
• Log P: 3.8572798
• 摩尔折射率: 116.0499 cm^3
• 极化性: 46.183002 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.32
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7