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

• ChemBase编号: 440244
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: n1c(cc(o1)CC1(CCN(CC2CCCC2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-19-8-4-7-18(13-19)21-14-20(27-23-21)15-22(25)9-11-24(12-10-22)16-17-5-2-3-6-17/h4,7-8,13-14,17,25H,2-3,5-6,9-12,15-16H2,1H3
• InChIKey: DYAKVOAEYRFBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31212443
• LogD (pH = 7.4): 1.0460745
• Log P: 3.046096
• 摩尔折射率: 106.7709 cm^3
• 极化性: 42.494583 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5