dimethyl({4-methyl-5-[1-(morpholine-4-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 386718
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)N2CCOCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H28N6O2/c1-19(2)12-14-17-18-15(20(14)3)13-5-4-6-22(11-13)16(23)21-7-9-24-10-8-21/h13H,4-12H2,1-3H3
• InChIKey: YDXKKTQRHXSJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(morpholine-4-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(morpholine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0172908
• LogD (pH = 7.4): -1.030825
• Log P: -0.9796381
• 摩尔折射率: 93.8242 cm^3
• 极化性: 35.109074 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.62
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3