1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 629067
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(n(ccn1)CCC)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-2-9-25-12-8-23-17(25)14-24-10-6-18(26,7-11-24)15-4-3-5-16(13-15)19(20,21)22/h3-5,8,12-13,26H,2,6-7,9-11,14H2,1H3
• InChIKey: IXWJMDSUTGQUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1-propylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4429979
• LogD (pH = 7.4): 2.682326
• Log P: 2.8164954
• 摩尔折射率: 95.252 cm^3
• 极化性: 35.650356 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.23
• LOG S: -2.77
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6