1-(2-hydroxyethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 418313
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(CCC2)CCO)ccc1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-12-11-25-10-4-7-18(15-25)22(27)23-19-8-3-6-16(13-19)21-14-17-5-1-2-9-20(17)24-21/h1-3,5-6,8-9,13-14,18,24,26H,4,7,10-12,15H2,(H,23,27)
• InChIKey: UEWMSZKXZOUDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755215
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.29640433
• LogD (pH = 7.4): 1.3557708
• Log P: 2.829376
• 摩尔折射率: 108.8858 cm^3
• 极化性: 43.89453 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5