N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide

• ChemBase编号: 680514
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(C(=O)NC)C(N(Cc1ccc(c2ncccc2)cc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)c1ccccn1)C)C
• InChI: InChI=1S/C18H23N3O/c1-14(12-18(22)19-2)21(3)13-15-7-9-16(10-8-15)17-6-4-5-11-20-17/h4-11,14H,12-13H2,1-3H3,(H,19,22)
• InChIKey: DEJKEIDIVKKSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide
• 别名: N-methyl-3-[methyl(4-pyridin-2-ylbenzyl)amino]butanamide

理论计算性质

Provided by Chembridge

• LOG S: -3.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.33

JChem

• 摩尔折射率: 89.1297 cm^3
• 极化性: 36.06105 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.364151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9798039
• LogD (pH = 7.4): 0.60504425
• Log P: 2.2783504