3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 389032
• 分子式: C16H24ClN3O
• 平均质量: 309.83426
• 单一同位素质量: 309.16079008
• SMILES: N1(C(=O)CCN(Cc2c(nccc2)Cl)C)CC(CCC1)C
• Canonical SMILES: CN(Cc1cccnc1Cl)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C16H24ClN3O/c1-13-5-4-9-20(11-13)15(21)7-10-19(2)12-14-6-3-8-18-16(14)17/h3,6,8,13H,4-5,7,9-12H2,1-2H3
• InChIKey: OQEDGLRQIAIIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(2-chloropyridin-3-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29131156
• LogD (pH = 7.4): 1.8370649
• Log P: 2.0919366
• 摩尔折射率: 87.3231 cm^3
• 极化性: 33.62265 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: 2.53
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5