1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 704864
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(Cc2ccncc2)C)CC1)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1CC1CCC1)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25(15-19-5-9-23-10-6-19)17-21(28)26-12-7-20(8-13-26)22-24-11-14-27(22)16-18-3-2-4-18/h5-6,9-11,14,18,20H,2-4,7-8,12-13,15-17H2,1H3
• InChIKey: KBYKFJXACUIGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)methyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5133803
• LogD (pH = 7.4): 1.3989992
• Log P: 1.5384818
• 摩尔折射率: 110.7754 cm^3
• 极化性: 42.811638 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7