2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 332767
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(F)(F)F)ccn2)CC1)CC1CC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCC(CC1)c1nccn1CC1CC1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)14-3-6-22-16(23-14)24-8-4-13(5-9-24)15-21-7-10-25(15)11-12-1-2-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2
• InChIKey: FMAPSIRWNXAOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4236302
• LogD (pH = 7.4): 3.2418485
• Log P: 3.3788145
• 摩尔折射率: 88.729 cm^3
• 极化性: 32.17419 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5