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

• ChemBase编号: 587324
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-18-22-8-3-4-9-23(22)27-25(18)17-29-12-10-26(30,11-13-29)16-21-15-24(28-32-21)19-6-5-7-20(14-19)31-2/h3-9,14-15,27,30H,10-13,16-17H2,1-2H3
• InChIKey: KOWGHZXBQOQARX-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-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.291914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.024063
• LogD (pH = 7.4): 2.7979047
• Log P: 3.6330392
• 摩尔折射率: 126.2447 cm^3
• 极化性: 50.612034 Å^3
• 极化表面积: 74.52 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: 2
• Log P: 3.48
• LOG S: -5.64
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 5