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

• ChemBase编号: 448985
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)ncoc1C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-16(20-13-25-14)18(24)23-9-4-6-15(12-23)17-19-7-11-22(17)10-5-8-21(2)3/h7,11,13,15H,4-6,8-10,12H2,1-3H3
• InChIKey: YSMAZQZUOLGKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5522504
• LogD (pH = 7.4): -1.738823
• Log P: 0.53102595
• 摩尔折射率: 97.2358 cm^3
• 极化性: 36.478447 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: -0.64
• LOG S: -2.48
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6