N-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 564662
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: N1(CC=C(CC1)C)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=CC1)C
• InChI: InChI=1S/C15H20N2O/c1-12-7-9-17(10-8-12)11-14-3-5-15(6-4-14)16-13(2)18/h3-7H,8-11H2,1-2H3,(H,16,18)
• InChIKey: NFCIESTWGUJOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9434917
• LogD (pH = 7.4): 0.7779634
• Log P: 2.0400662
• 摩尔折射率: 76.8503 cm^3
• 极化性: 28.666021 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3