(cyclohexylmethyl)(methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 454902
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(nnn(c1)CCN(CC1CCCCC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(CC1CCCCC1)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-21-8-11-23(12-9-21)18(25)17-15-24(20-19-17)13-10-22(2)14-16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: MMMLYZRSBYUOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)(methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: (cyclohexylmethyl)(methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (cyclohexylmethyl)methyl(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8232143
• LogD (pH = 7.4): -0.38066182
• Log P: 1.6841202
• 摩尔折射率: 111.6324 cm^3
• 极化性: 38.24721 Å^3
• 极化表面积: 57.5 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: 2.91
• LOG S: -1.12
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6