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

• ChemBase编号: 449499
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O/c24-18(11-16-3-1-7-20-12-16)22-9-2-4-17(14-22)19-21-8-10-23(19)13-15-5-6-15/h1,3,7-8,10,12,15,17H,2,4-6,9,11,13-14H2
• InChIKey: CHZOUWMKXQADTH-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7205156
• LogD (pH = 7.4): 1.4382584
• Log P: 1.4681889
• 摩尔折射率: 92.7007 cm^3
• 极化性: 35.760464 Å^3
• 极化表面积: 51.02 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: 1.04
• LOG S: -1.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5