N-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 658873
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CC1)OCc1ncccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-16(24)22-18-7-5-17(6-8-18)14-23-12-9-20(10-13-23)25-15-19-4-2-3-11-21-19/h2-8,11,20H,9-10,12-15H2,1H3,(H,22,24)
• InChIKey: XYLFBDXYTAFUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2875661
• LogD (pH = 7.4): 0.43966472
• Log P: 1.7018117
• 摩尔折射率: 99.8727 cm^3
• 极化性: 38.27808 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: 1.35
• LOG S: -1.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6