1-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 481308
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Oc2c(Cl)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)CCc1onc(c1)O
• InChI: InChI=1S/C17H19ClN2O4/c18-14-3-1-2-4-15(14)23-12-7-9-20(10-8-12)17(22)6-5-13-11-16(21)19-24-13/h1-4,11-12H,5-10H2,(H,19,21)
• InChIKey: DASUJZJCQZSVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(2-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.246486
• LogD (pH = 7.4): 1.0359641
• Log P: 2.3717594
• 摩尔折射率: 90.1391 cm^3
• 极化性: 34.369854 Å^3
• 极化表面积: 75.8 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: 2.67
• LOG S: -4.04
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5