3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase编号: 369663
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H28N6O2/c1-20-15(12-22-7-9-24-10-8-22)18-19-16(20)13-3-2-5-21(11-13)6-4-14(17)23/h13H,2-12H2,1H3,(H2,17,23)
• InChIKey: FRBSMUBPHJZXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide
• 别名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.013054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5235834
• LogD (pH = 7.4): -2.7569067
• Log P: -1.4122856
• 摩尔折射率: 93.6891 cm^3
• 极化性: 35.412563 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.77
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 6