3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 842117
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(CC1)OCc1cnccc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c18-16-10-15(24-20-16)3-4-17(22)21-8-5-14(6-9-21)23-12-13-2-1-7-19-11-13/h1-2,7,10-11,14H,3-6,8-9,12H2
• InChIKey: WTGDTMSDVHEEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0566708
• LogD (pH = 7.4): 1.1159946
• Log P: 1.11682
• 摩尔折射率: 91.853 cm^3
• 极化性: 34.770977 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6