2-{4-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 650263
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N6O2/c1-18(2)13-22(17(25)16-12-23(9-8-19)21-20-16)10-11-24(18)14-4-6-15(26-3)7-5-14/h4-7,12H,8-11,13,19H2,1-3H3
• InChIKey: NPFZBBIQKWUHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8289354
• LogD (pH = 7.4): -0.98761785
• Log P: 1.1848092
• 摩尔折射率: 111.8368 cm^3
• 极化性: 37.82462 Å^3
• 极化表面积: 89.51 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.53
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5