N-(4-oxo-4H-chromen-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 370969
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C19H23N3O3S/c23-17-5-10-25-18-2-1-14(13-16(17)18)20-19(24)22-6-3-15(4-7-22)21-8-11-26-12-9-21/h1-2,5,10,13,15H,3-4,6-9,11-12H2,(H,20,24)
• InChIKey: XCLHNMOZSAHVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-oxo-4H-chromen-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-oxochromen-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-oxo-4H-chromen-6-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5271983
• LogD (pH = 7.4): 0.2092141
• Log P: 1.4089624
• 摩尔折射率: 105.4324 cm^3
• 极化性: 39.49827 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2