N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 413739
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CCC(N3CCSCC3)CC1)c2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H24N6OS/c1-21-16-3-2-13(12-15(16)19-20-21)18-17(24)23-6-4-14(5-7-23)22-8-10-25-11-9-22/h2-3,12,14H,4-11H2,1H3,(H,18,24)
• InChIKey: RVXKSBKYHLUCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,3-benzotriazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.83763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7717241
• LogD (pH = 7.4): -0.03530913
• Log P: 1.1644402
• 摩尔折射率: 113.4184 cm^3
• 极化性: 39.40752 Å^3
• 极化表面积: 66.29 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: 0.68
• LOG S: -2.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2