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

• ChemBase编号: 628600
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(NCC1=CCN(CC1)CCNC(=O)N)c1ccc(cc1)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N4O2/c1-13-2-4-15(5-3-13)16(22)20-12-14-6-9-21(10-7-14)11-8-19-17(18)23/h2-6H,7-12H2,1H3,(H,20,22)(H3,18,19,23)
• InChIKey: PSIPSGLQXZSRBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5761318
• LogD (pH = 7.4): 0.11674672
• 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