2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 679405
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H25N3O2/c26-20-9-5-16(6-10-20)4-8-19-3-1-2-14-25(19)22(27)24-18-7-11-21-17(15-18)12-13-23-21/h5-7,9-13,15,19,23,26H,1-4,8,14H2,(H,24,27)
• InChIKey: ZDNOGSGGHUGNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
• 别名: 2-[2-(4-hydroxyphenyl)ethyl]-N-1H-indol-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.505509
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.487753
• LogD (pH = 7.4): 4.4844227
• Log P: 4.487796
• 摩尔折射率: 108.2393 cm^3
• 极化性: 42.08351 Å^3
• 极化表面积: 68.36 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: 2
• 质子供体: 3
• Log P: 3.61
• LOG S: -4.35
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4