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

• ChemBase编号: 686136
• 分子式: C19H36N6O
• 平均质量: 364.52874
• 单一同位素质量: 364.2950598
• SMILES: n1(c(nnc1CN(C)C)C1CN(CC(N2CCOCC2)(C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H36N6O/c1-19(2,25-9-11-26-12-10-25)15-24-8-6-7-16(13-24)18-21-20-17(23(18)5)14-22(3)4/h16H,6-15H2,1-5H3
• InChIKey: QBBNRSUZUDJOHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0333076
• LogD (pH = 7.4): -1.5555627
• Log P: 0.3954572
• 摩尔折射率: 108.159 cm^3
• 极化性: 41.22256 Å^3
• 极化表面积: 49.66 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: 0
• Log P: 0.73
• LOG S: -1.47
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 6