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

• ChemBase编号: 376461
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCC)O)c1cc(OC)ccc1
• Canonical SMILES: CCCN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O3/c1-3-9-21-10-7-19(22,8-11-21)14-17-13-18(20-24-17)15-5-4-6-16(12-15)23-2/h4-6,12-13,22H,3,7-11,14H2,1-2H3
• InChIKey: YFHPWDBPYDQFDC-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-propylpiperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-propylpiperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-propyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8337464
• LogD (pH = 7.4): 0.84040433
• Log P: 2.255712
• 摩尔折射率: 94.8995 cm^3
• 极化性: 37.69569 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: 2.31
• LOG S: -3.46
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3