(2,2-dimethyl-3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 863676
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c1(c2n(CC(CN(C)C)(C)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CN(CC(Cn1ccnc1c1nnn(c1)C1CCNCC1)(C)C)C
• InChI: InChI=1S/C17H29N7/c1-17(2,12-22(3)4)13-23-10-9-19-16(23)15-11-24(21-20-15)14-5-7-18-8-6-14/h9-11,14,18H,5-8,12-13H2,1-4H3
• InChIKey: NPIUKHSAERUSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (2,2-dimethyl-3-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4799867
• LogD (pH = 7.4): -3.6496127
• Log P: 1.2300942
• 摩尔折射率: 117.6997 cm^3
• 极化性: 37.61946 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.06
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6