1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 717244
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-23-10-3-2-7-16(23)17(25)24-11-8-18(26,9-12-24)14-5-4-6-15(13-14)19(20,21)22/h4-6,13,16,26H,2-3,7-12H2,1H3
• InChIKey: UYVMSFXPHGICLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-methyl-2-piperidinyl)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: 1
• LogD (pH = 5.5): -0.21985304
• LogD (pH = 7.4): 1.5402585
• Log P: 2.2150347
• 摩尔折射率: 93.7758 cm^3
• 极化性: 35.372677 Å^3
• 极化表面积: 43.78 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: 2.24
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3