6-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 362754
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: C(c1cc(OC2CCN(CC3(O)CNCCOC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O3/c19-18(20,21)14-2-1-3-16(10-14)26-15-4-7-23(8-5-15)12-17(24)11-22-6-9-25-13-17/h1-3,10,15,22,24H,4-9,11-13H2
• InChIKey: AHMUJJCTYGWTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4182436
• LogD (pH = 7.4): -0.7431931
• Log P: 1.4307591
• 摩尔折射率: 91.597 cm^3
• 极化性: 35.260876 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 2.69
• LOG S: -2.24
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5