N-({1-[2-(carbamoylamino)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-4-methylbenzamide

• ChemBase编号: 843624
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(NCC1=CCCN(C1)CCNC(=O)N)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)NCC1=CCCN(C1)CCNC(=O)N
• InChI: InChI=1S/C17H24N4O2/c1-13-4-6-15(7-5-13)16(22)20-11-14-3-2-9-21(12-14)10-8-19-17(18)23/h3-7H,2,8-12H2,1H3,(H,20,22)(H3,18,19,23)
• InChIKey: DEBYUBRCAPUEHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905052
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4889871
• LogD (pH = 7.4): 0.17333081
• Log P: 0.5649894
• 摩尔折射率: 92.0327 cm^3
• 极化性: 34.401913 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 0.63
• LOG S: -2.05
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6