1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 527299
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cc1cccc2c1[nH]c(c2C)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-18-7-6-10-22-19(2)24(27-25(18)22)17-29-13-11-26(30,12-14-29)16-21-15-23(28-31-21)20-8-4-3-5-9-20/h3-10,15,27,30H,11-14,16-17H2,1-2H3
• InChIKey: YTBAHOFGYWRIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.292906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7028378
• LogD (pH = 7.4): 3.4765024
• Log P: 4.304132
• 摩尔折射率: 124.8227 cm^3
• 极化性: 49.893436 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: 3.95
• LOG S: -6.25
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5