2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine

• ChemBase编号: 678516
• 分子式: C18H21F3N4
• 平均质量: 350.3813496
• 单一同位素质量: 350.17183135
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: FC(c1cccc(n1)N1CCCC(C1)c1nccn1CC1CC1)(F)F
• InChI: InChI=1S/C18H21F3N4/c19-18(20,21)15-4-1-5-16(23-15)24-9-2-3-14(12-24)17-22-8-10-25(17)11-13-6-7-13/h1,4-5,8,10,13-14H,2-3,6-7,9,11-12H2
• InChIKey: YEEUVAIEHUKQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2276027
• LogD (pH = 7.4): 4.044673
• Log P: 4.1562314
• 摩尔折射率: 90.1213 cm^3
• 极化性: 32.99809 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.86
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5