N-[3-(1H-imidazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 763044
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C19H25N5OS/c25-19(22-16-3-1-2-15(12-16)18-13-20-14-21-18)24-6-4-17(5-7-24)23-8-10-26-11-9-23/h1-3,12-14,17H,4-11H2,(H,20,21)(H,22,25)
• InChIKey: NGPZVEACNKFQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3H-imidazol-4-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[3-(1H-imidazol-5-yl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.22834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2799437
• LogD (pH = 7.4): -0.08413
• Log P: 1.1614841
• 摩尔折射率: 108.1708 cm^3
• 极化性: 41.965786 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3