(2-{2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 795637
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(nc(o1)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-16(25-14(2)20-13)18(24)23-8-5-15(6-9-23)17-19-7-10-22(17)12-11-21(3)4/h7,10,15H,5-6,8-9,11-12H2,1-4H3
• InChIKey: PWCRLQWPKUSCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5919535
• LogD (pH = 7.4): -1.6270186
• Log P: -0.09581688
• 摩尔折射率: 96.6564 cm^3
• 极化性: 36.403248 Å^3
• 极化表面积: 67.4 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: -1.22
• LOG S: -1.99
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5