2-(pyridin-3-yloxy)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide

• ChemBase编号: 419134
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(NC(=O)COc2cnccc2)(CN2CCCC2)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCCC1)COc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c22-17(14-23-16-7-6-10-19-13-16)20-18(8-2-1-3-9-18)15-21-11-4-5-12-21/h6-7,10,13H,1-5,8-9,11-12,14-15H2,(H,20,22)
• InChIKey: CLYRNEZPYNDDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide
• IUPAC传统名: 2-(pyridin-3-yloxy)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide
• 别名: 2-(pyridin-3-yloxy)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.597177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7577356
• LogD (pH = 7.4): -0.27781206
• Log P: 1.6401001
• 摩尔折射率: 89.6317 cm^3
• 极化性: 35.32412 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6