4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 542839
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1n(cc(n1)CN1CC(CC1)(C)C)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CC1(C)CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H29N7/c1-18(2)5-10-24(14-18)11-15-12-25(22-21-15)16-3-8-23(9-4-16)13-17-19-6-7-20-17/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,19,20)
• InChIKey: UAEYIHURPKTAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Log P: 0.8978455
• 摩尔折射率: 110.0951 cm^3
• 极化性: 38.118694 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.618492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2824607
• LogD (pH = 7.4): 0.46878877

Provided by Chembridge

• Log P: 0.65
• LOG S: -1.25
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1