N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 749395
• 分子式: C16H24ClN3O
• 平均质量: 309.83426
• 单一同位素质量: 309.16079008
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C16H24ClN3O/c1-19-10-4-3-5-14(19)7-9-16(21)20(2)12-13-6-8-15(17)18-11-13/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3
• InChIKey: YJIMSPXMPVIVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2802047
• LogD (pH = 7.4): 0.084288105
• Log P: 2.075392
• 摩尔折射率: 87.2767 cm^3
• 极化性: 33.618256 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.57
• LOG S: -2.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5