1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 381952
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12n(c(CC(=O)N3CC(CC4CC4)(CO)CCC3)cn1)cccc2C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1cnc2n1cccc2C)CC1CC1
• InChI: InChI=1S/C20H27N3O2/c1-15-4-2-9-23-17(12-21-19(15)23)10-18(25)22-8-3-7-20(13-22,14-24)11-16-5-6-16/h2,4,9,12,16,24H,3,5-8,10-11,13-14H2,1H3
• InChIKey: VHNYJPNOHLWWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7018557
• LogD (pH = 7.4): 1.4448324
• Log P: 1.4961289
• 摩尔折射率: 98.5131 cm^3
• 极化性: 37.516735 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.26
• LOG S: -3.62
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5