N-{4-[(3-phenylpiperidin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 613810
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(CC(c2ccccc2)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-16(23)21-20-11-9-17(10-12-20)14-22-13-5-8-19(15-22)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)
• InChIKey: SGHKDPWAQBHIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3-phenylpiperidin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(3-phenylpiperidin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(3-phenylpiperidin-1-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10852296
• LogD (pH = 7.4): 1.368726
• Log P: 3.5014958
• 摩尔折射率: 96.1723 cm^3
• 极化性: 36.60288 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4