(3-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 614268
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(onc1C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-17(15(2)26-21-14)19(25)24-11-6-16(7-12-24)18-20-8-13-23(18)10-5-9-22(3)4/h8,13,16H,5-7,9-12H2,1-4H3
• InChIKey: IEMFPHWECQBXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(3,5-dimethylisoxazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5536973
• LogD (pH = 7.4): -1.728297
• Log P: 0.54329234
• 摩尔折射率: 103.0859 cm^3
• 极化性: 38.23605 Å^3
• 极化表面积: 67.4 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: -0.27
• LOG S: -2.9
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6