2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide

• ChemBase编号: 452838
• 分子式: C16H20Cl2N2O
• 平均质量: 327.2488
• 单一同位素质量: 326.09526863
• SMILES: c1(C(=O)NC(C2=CCCN(C2)C)CC)c(cc(cc1)Cl)Cl
• Canonical SMILES: CCC(C1=CCCN(C1)C)NC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O/c1-3-15(11-5-4-8-20(2)10-11)19-16(21)13-7-6-12(17)9-14(13)18/h5-7,9,15H,3-4,8,10H2,1-2H3,(H,19,21)
• InChIKey: ZGMKCXQZMNUIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide
• IUPAC传统名: 2,4-dichloro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propyl]benzamide
• 别名: 2,4-dichloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.524306
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.65226495
• LogD (pH = 7.4): 2.4069235
• Log P: 3.5104375
• 摩尔折射率: 89.4736 cm^3
• 极化性: 34.05649 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4