dimethyl[3-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 522368
• 分子式: C19H26F3N5
• 平均质量: 381.4384496
• 单一同位素质量: 381.21403052
• SMILES: c1(C2CN(c3ncc(C(F)(F)F)cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N5/c1-25(2)9-4-11-26-12-8-23-18(26)15-5-3-10-27(14-15)17-7-6-16(13-24-17)19(20,21)22/h6-8,12-13,15H,3-5,9-11,14H2,1-2H3
• InChIKey: WBWXUVFHCMKNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4661944
• LogD (pH = 7.4): 0.7124941
• Log P: 3.068408
• 摩尔折射率: 101.4358 cm^3
• 极化性: 37.053677 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7