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

• ChemBase编号: 350757
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C27H31N3O3/c1-18-7-8-24-23(13-18)19(2)26(28-24)17-30-11-9-27(31,10-12-30)16-22-15-25(29-33-22)20-5-4-6-21(14-20)32-3/h4-8,13-15,28,31H,9-12,16-17H2,1-3H3
• InChIKey: POSRJOFEAGZUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5188766
• LogD (pH = 7.4): 3.2929764
• Log P: 4.1464605
• 摩尔折射率: 131.2859 cm^3
• 极化性: 52.376934 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: 3.98
• LOG S: -6.21
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 5