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

• ChemBase编号: 686062
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1n(c(cc1C)C)CCCN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O3/c1-18-14-19(2)28(25-18)11-5-10-27-12-8-24(29,9-13-27)17-22-16-23(26-31-22)20-6-4-7-21(15-20)30-3/h4,6-7,14-16,29H,5,8-13,17H2,1-3H3
• InChIKey: SUNBJIQXHQHGSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0258919
• LogD (pH = 7.4): 0.6830406
• Log P: 1.9968537
• 摩尔折射率: 133.2259 cm^3
• 极化性: 47.53829 Å^3
• 极化表面积: 76.55 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.63
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 7