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

• ChemBase编号: 865582
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H30N6O2/c1-20(2)13-16(24)23-6-4-14(5-7-23)17-19-18-15(21(17)3)12-22-8-10-25-11-9-22/h14H,4-13H2,1-3H3
• InChIKey: CSLLDJDFXKMXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4148064
• LogD (pH = 7.4): -1.7122216
• Log P: -1.3578537
• 摩尔折射率: 98.9371 cm^3
• 极化性: 37.32332 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.69
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5