3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 339193
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)NC(C)C)CCC1)C
• Canonical SMILES: CC(NC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H30N6O2/c1-13(2)18-17(24)23-6-4-5-14(11-23)16-20-19-15(21(16)3)12-22-7-9-25-10-8-22/h13-14H,4-12H2,1-3H3,(H,18,24)
• InChIKey: UHTASBKIGKSAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-isopropyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-isopropyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.922612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49633008
• LogD (pH = 7.4): -0.43083346
• Log P: -0.42993116
• 摩尔折射率: 98.0949 cm^3
• 极化性: 36.94305 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.24
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4