3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 512861
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)14-2-1-13(15(24)21-14)16(25)23-5-3-12(4-6-23)11-22-7-9-26-10-8-22/h1-2,12H,3-11H2,(H,21,24)
• InChIKey: ITXJOCYKXDCYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.651953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18773757
• LogD (pH = 7.4): 1.9297587
• Log P: 2.409511
• 摩尔折射率: 90.0126 cm^3
• 极化性: 33.2893 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4