N-{2-[4-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}benzamide

• ChemBase编号: 827965
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(c1ccccc1)NCCN1CC=C(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1=CCN(CC1)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-14(21)19-13-15-7-10-20(11-8-15)12-9-18-17(22)16-5-3-2-4-6-16/h2-7H,8-13H2,1H3,(H,18,22)(H,19,21)
• InChIKey: CQQFPDSCLSWOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}benzamide
• IUPAC传统名: N-{2-[4-(acetamidomethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}benzamide
• 别名: N-{2-[4-[(acetylamino)methyl]-3,6-dihydropyridin-1(2H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.912259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.553381
• LogD (pH = 7.4): 0.060885165
• Log P: 0.38511357
• 摩尔折射率: 88.3148 cm^3
• 极化性: 33.339428 Å^3
• 极化表面积: 61.44 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: 0.27
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6