N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 625720
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C19H26N6OS/c1-23-14-20-22-18(23)15-2-4-16(5-3-15)21-19(26)25-8-6-17(7-9-25)24-10-12-27-13-11-24/h2-5,14,17H,6-13H2,1H3,(H,21,26)
• InChIKey: IZPGRKNGOXPSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.964784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0542443
• LogD (pH = 7.4): -0.31750083
• Log P: 0.88225234
• 摩尔折射率: 123.3716 cm^3
• 极化性: 42.170322 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3