4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 460633
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3)CC2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)13-1-2-15(21-9-13)22-5-3-12(4-6-22)16(25)23-7-8-26-11-14(24)10-23/h1-2,9,12,14,24H,3-8,10-11H2
• InChIKey: XBXMHGFEDWMUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}carbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0072763
• LogD (pH = 7.4): 1.1974955
• Log P: 1.200608
• 摩尔折射率: 89.6514 cm^3
• 极化性: 33.14024 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3