4-(1H-imidazol-1-ylmethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 671765
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(N2CCC(CC2)(Cn2cncc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)(O)Cn1cncc1)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)3-1-13-2-6-21-14(22-13)24-8-4-15(25,5-9-24)11-23-10-7-20-12-23/h2,6-7,10,12,25H,1,3-5,8-9,11H2
• InChIKey: JLFJCFYAXRIYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9114788
• LogD (pH = 7.4): 1.3860493
• Log P: 1.4519567
• 摩尔折射率: 87.254 cm^3
• 极化性: 31.765837 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5