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

• ChemBase编号: 579909
• 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)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-16-1-3-17(4-2-16)24-10-7-20-15-24)23-8-5-18(6-9-23)22-11-13-26-14-12-22/h1-4,7,10,15,18H,5-6,8-9,11-14H2,(H,21,25)
• InChIKey: GMYPKGLGPXYAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9356049
• LogD (pH = 7.4): 0.24359578
• Log P: 1.4758922
• 摩尔折射率: 118.1507 cm^3
• 极化性: 41.29038 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3