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

• ChemBase编号: 527035
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1ccncc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-5-8-23-12-16(13)17(25)24-9-6-18(26,7-10-24)14-3-2-4-15(11-14)19(20,21)22/h2-5,8,11-12,26H,6-7,9-10H2,1H3
• InChIKey: NPRNIAZTLBBTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3646328
• LogD (pH = 7.4): 2.4105115
• Log P: 2.411137
• 摩尔折射率: 92.0143 cm^3
• 极化性: 33.799347 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3