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

• ChemBase编号: 713489
• 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)onc(c1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-12-16(25-20-14)18(24)23-9-4-6-15(13-23)17-19-7-11-22(17)10-5-8-21(2)3/h7,11-12,15H,4-6,8-10,13H2,1-3H3
• InChIKey: SKMBMIIKRGRJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(3-methylisoxazol-5-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): -3.6636379
• LogD (pH = 7.4): -1.8502095
• Log P: 0.41963962
• 摩尔折射率: 97.6597 cm^3
• 极化性: 36.478844 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: -0.88
• LOG S: -2.28
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6