N-[3-(1H-indol-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 400822
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCN3OCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCO1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30N4O3/c31-25(11-14-30-13-5-15-33-30)29-12-4-8-21(18-29)26(32)27-22-9-3-7-19(16-22)24-17-20-6-1-2-10-23(20)28-24/h1-3,6-7,9-10,16-17,21,28H,4-5,8,11-15,18H2,(H,27,32)
• InChIKey: NQVPCHIRJVSWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3762176
• LogD (pH = 7.4): 2.3763812
• Log P: 2.3763833
• 摩尔折射率: 128.8417 cm^3
• 极化性: 51.761147 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6