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

• ChemBase编号: 524695
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-24(2)11-12-25-10-8-23-16(25)14-5-4-9-26(13-14)17-15(18(19,20)21)6-3-7-22-17/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3
• InChIKey: LJIDWKANCNZLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[3-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-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): -1.0222716
• LogD (pH = 7.4): 1.4140573
• Log P: 3.0084481
• 摩尔折射率: 96.5704 cm^3
• 极化性: 35.23001 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: 2.86
• LOG S: -3.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6