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

• ChemBase编号: 683130
• 分子式: C19H26F3N5
• 平均质量: 381.4384496
• 单一同位素质量: 381.21403052
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N5/c1-25(2)10-5-12-26-13-9-24-17(26)15-6-4-11-27(14-15)18-16(19(20,21)22)7-3-8-23-18/h3,7-9,13,15H,4-6,10-12,14H2,1-2H3
• InChIKey: LZYHQSBJYIOQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-(2-{1-[3-(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): -1.55731
• LogD (pH = 7.4): 0.71043104
• Log P: 3.068408
• 摩尔折射率: 101.4358 cm^3
• 极化性: 37.05443 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: 3.08
• LOG S: -3.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7