N-(4-oxo-4H-chromen-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 411111
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C22H23N3O3/c26-20-11-14-28-21-10-8-17(15-19(20)21)24-22(27)25-13-4-2-6-18(25)9-7-16-5-1-3-12-23-16/h1,3,5,8,10-12,14-15,18H,2,4,6-7,9,13H2,(H,24,27)
• InChIKey: YVUSJUCRMVXICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-oxo-4H-chromen-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-oxochromen-6-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-oxo-4H-chromen-6-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.997728
• LogD (pH = 7.4): 3.044445
• Log P: 3.0450773
• 摩尔折射率: 107.8213 cm^3
• 极化性: 40.63995 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.74
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4