3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 611021
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CCC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O3/c1-14-17(15(2)24-19-14)6-7-18(22)21-8-4-3-5-16(21)13-20-9-11-23-12-10-20/h16H,3-13H2,1-2H3
• InChIKey: AOBZFYJOHKAVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 4-({1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25146684
• LogD (pH = 7.4): 0.9968543
• Log P: 1.1017264
• 摩尔折射率: 93.6712 cm^3
• 极化性: 35.76617 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5