1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 541557
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1(c(ncc1)C1CCN(C(=O)COC)CC1)CC1CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C15H23N3O2/c1-20-11-14(19)17-7-4-13(5-8-17)15-16-6-9-18(15)10-12-2-3-12/h6,9,12-13H,2-5,7-8,10-11H2,1H3
• InChIKey: AZCNVADHAQHXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1588596
• LogD (pH = 7.4): 0.490975
• Log P: 0.5214925
• 摩尔折射率: 76.7431 cm^3
• 极化性: 29.616219 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: 0.61
• LOG S: -1.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5