3-(1,2-oxazolidin-2-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 647510
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C21H30N2O4/c1-16(2)27-19-8-3-6-17(14-19)21(25)18-7-4-10-22(15-18)20(24)9-12-23-11-5-13-26-23/h3,6,8,14,16,18H,4-5,7,9-13,15H2,1-2H3
• InChIKey: OYPXPBDOAHOKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246948
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6460105
• LogD (pH = 7.4): 1.6460433
• Log P: 1.6460438
• 摩尔折射率: 103.9119 cm^3
• 极化性: 40.65526 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6