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

• ChemBase编号: 754231
• 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)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C16H24ClN3O/c1-19-9-3-4-13(11-19)6-8-16(21)20(2)12-14-5-7-15(17)18-10-14/h5,7,10,13H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: NSUDPFQSBLJDSB-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-3-yl)propanamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2978531
• LogD (pH = 7.4): 0.25121918
• Log P: 1.9458361
• 摩尔折射率: 87.4065 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: 1.44
• LOG S: -2.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5