N-[(6-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 852811
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(c2ccc(C(N(C)C)C)cc2)ccc(c1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C18H23N3O/c1-13(21(3)4)16-6-8-17(9-7-16)18-10-5-15(12-20-18)11-19-14(2)22/h5-10,12-13H,11H2,1-4H3,(H,19,22)
• InChIKey: XWNXTDUZWUJMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(6-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-3-yl)methyl]acetamide
• 别名: N-[(6-{4-[1-(dimethylamino)ethyl]phenyl}pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.495516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1447237
• LogD (pH = 7.4): 0.43721718
• Log P: 2.0912359
• 摩尔折射率: 89.544 cm^3
• 极化性: 36.055935 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5