dimethyl[2-(2-{1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 786694
• 分子式: C19H26F3N5
• 平均质量: 381.4384496
• 单一同位素质量: 381.21403052
• SMILES: c1(C2CN(c3nc(cc(C(F)(F)F)c3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nc(C)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N5/c1-14-11-16(19(20,21)22)12-17(24-14)27-7-4-5-15(13-27)18-23-6-8-26(18)10-9-25(2)3/h6,8,11-12,15H,4-5,7,9-10,13H2,1-3H3
• InChIKey: RLOSJBUMRGOKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9029396
• LogD (pH = 7.4): 1.4376063
• Log P: 3.1398184
• 摩尔折射率: 101.1619 cm^3
• 极化性: 36.980732 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.49
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6