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

• ChemBase编号: 473808
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(cc(o1)CC1(CCN(Cc2n[nH]cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-4-2-3-15(11-17)19-12-18(27-23-19)13-20(25)6-9-24(10-7-20)14-16-5-8-21-22-16/h2-5,8,11-12,25H,6-7,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: VCAOVSQPIWWABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.4047 cm^3
• 极化性: 40.407845 Å^3
• 极化表面积: 87.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.938128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21168514
• LogD (pH = 7.4): 1.3981247
• Log P: 1.4865105

Provided by Chembridge

• 极化表面积: 87.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.31