N-{1-[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propan-2-yl}-2-methylbenzamide

• ChemBase编号: 575246
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(NC(CC1=CCCN(C1)CC(=O)N)C)c1c(C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1C)CC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H25N3O2/c1-13-6-3-4-8-16(13)18(23)20-14(2)10-15-7-5-9-21(11-15)12-17(19)22/h3-4,6-8,14H,5,9-12H2,1-2H3,(H2,19,22)(H,20,23)
• InChIKey: LGBBTLQNSRAERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46759498
• LogD (pH = 7.4): 1.0329676
• Log P: 1.2529491
• 摩尔折射率: 93.043 cm^3
• 极化性: 35.104584 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6