dimethyl(2-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 548838
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H26N8/c1-24(2)13-14-25-12-10-20-18(25)16-7-6-11-26(15-16)19-21-22-23-27(19)17-8-4-3-5-9-17/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3
• InChIKey: DEPHGUJSDBOXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2733927
• LogD (pH = 7.4): 0.88627493
• Log P: 2.475489
• 摩尔折射率: 108.8483 cm^3
• 极化性: 40.410557 Å^3
• 极化表面积: 67.9 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: 0
• Log P: 1.3
• LOG S: -1.97
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6