1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 538549
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16-20(17(2)26-22-16)11-12-21(25)24-13-7-10-19(15-24)23(3)14-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-15H2,1-3H3
• InChIKey: GYOPUNZJZGAIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: N-benzyl-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45461163
• LogD (pH = 7.4): 1.237585
• Log P: 2.6001313
• 摩尔折射率: 104.6083 cm^3
• 极化性: 39.846867 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6