2-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxy}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 506555
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N#CC1CCN(Cc2ccc(OCC(=O)NCC3OCCC3)cc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1)OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c21-12-16-7-9-23(10-8-16)14-17-3-5-18(6-4-17)26-15-20(24)22-13-19-2-1-11-25-19/h3-6,16,19H,1-2,7-11,13-15H2,(H,22,24)
• InChIKey: CVTIXQZYSWPPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxy}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxy}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{4-[(4-cyanopiperidin-1-yl)methyl]phenoxy}-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.855457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0786808
• LogD (pH = 7.4): 0.6528236
• Log P: 1.2013366
• 摩尔折射率: 99.4833 cm^3
• 极化性: 38.600742 Å^3
• 极化表面积: 74.59 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.4
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 7