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

• ChemBase编号: 457972
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cc1[nH]c2c(c1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-18-22(21-9-5-6-10-23(21)26-18)17-28-13-11-25(29,12-14-28)16-20-15-24(27-30-20)19-7-3-2-4-8-19/h2-10,15,26,29H,11-14,16-17H2,1H3
• InChIKey: WFAYJGSRWBBXCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4177899
• LogD (pH = 7.4): 2.0610082
• Log P: 3.5568492
• 摩尔折射率: 120.0125 cm^3
• 极化性: 48.1253 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.58
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5