N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2,4-dichlorobenzamide

• ChemBase编号: 431842
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: c1(C(=O)NCC2=CCCN(C2)CC(=O)N)c(cc(cc1)Cl)Cl
• Canonical SMILES: NC(=O)CN1CCC=C(C1)CNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O2/c16-11-3-4-12(13(17)6-11)15(22)19-7-10-2-1-5-20(8-10)9-14(18)21/h2-4,6H,1,5,7-9H2,(H2,18,21)(H,19,22)
• InChIKey: QTYBWLTWZIRIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2,4-dichlorobenzamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-2,4-dichlorobenzamide
• 别名: N-{[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2,4-dichlorobenzamide

理论计算性质

JChem

• Acid pKa: 13.399261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.02208647
• LogD (pH = 7.4): 1.1560003
• Log P: 1.2423809
• 摩尔折射率: 88.4376 cm^3
• 极化性: 33.48548 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.13
• LOG S: -2.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5