6-(pyrrolidin-1-ylmethyl)-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 501581
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(c1ncc(CN2CC(CN3CCCC3)(O)COCC2)cc1)(F)(F)F
• Canonical SMILES: OC1(COCCN(C1)Cc1ccc(nc1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C17H24F3N3O2/c18-17(19,20)15-4-3-14(9-21-15)10-23-7-8-25-13-16(24,12-23)11-22-5-1-2-6-22/h3-4,9,24H,1-2,5-8,10-13H2
• InChIKey: VAHCQPFQZMEAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.284297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4382167
• LogD (pH = 7.4): -0.79352367
• Log P: 1.4600443
• 摩尔折射率: 88.5322 cm^3
• 极化性: 33.68916 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.03
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5