3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 417638
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1c(C)n(c2c1cc(O)cc2)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-16-23(20-15-19(27)8-9-21(20)25(16)2)24(29)26-12-10-18(11-13-26)22(28)14-17-6-4-3-5-7-17/h3-9,15,18,22,27-28H,10-14H2,1-2H3
• InChIKey: KBKUOLILSOVODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3411906
• LogD (pH = 7.4): 3.3378165
• Log P: 3.341234
• 摩尔折射率: 115.6237 cm^3
• 极化性: 44.8037 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.36
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4