1-(1-aminocyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 519267
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)12-3-1-2-11(10-12)15(23)6-8-21(9-7-15)13(22)14(20)4-5-14/h1-3,10,23H,4-9,20H2
• InChIKey: RVTYWYPNBCNTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-aminocyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1-aminocyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-aminocyclopropyl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5496734
• LogD (pH = 7.4): 0.11039288
• Log P: 1.0307956
• 摩尔折射率: 79.0702 cm^3
• 极化性: 29.916336 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.17
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3