1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 746528
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C15H23N3O2/c1-20-11-14(19)17-7-2-3-13(10-17)15-16-6-8-18(15)9-12-4-5-12/h6,8,12-13H,2-5,7,9-11H2,1H3
• InChIKey: AVFIHAABPQFFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830557
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.010760799
• LogD (pH = 7.4): 0.6486163
• Log P: 0.67739993
• 摩尔折射率: 76.5891 cm^3
• 极化性: 29.61613 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5