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

• ChemBase编号: 413159
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C1OCCNC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CNCCO1
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)13-3-1-2-12(10-13)16(24)4-7-22(8-5-16)15(23)14-11-21-6-9-25-14/h1-3,10,14,21,24H,4-9,11H2
• InChIKey: SHVPQUVKWRHHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(morpholine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-morpholinylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4302133
• LogD (pH = 7.4): 0.2661793
• Log P: 0.7631201
• 摩尔折射率: 85.4136 cm^3
• 极化性: 32.49203 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3