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

• ChemBase编号: 503289
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(=O)N)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CCC(=O)N
• InChI: InChI=1S/C17H28N6O3/c1-21-15(12-22-8-10-26-11-9-22)19-20-17(21)13-4-6-23(7-5-13)16(25)3-2-14(18)24/h13H,2-12H2,1H3,(H2,18,24)
• InChIKey: BABAHCOEAWPXHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.958893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2980008
• LogD (pH = 7.4): -2.2323368
• Log P: -2.231432
• 摩尔折射率: 98.2236 cm^3
• 极化性: 37.057335 Å^3
• 极化表面积: 106.58 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: -1.57
• LOG S: -1.83
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 6