1-cycloheptyl-3-{2-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}urea

• ChemBase编号: 549080
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CC(=CCC1)CCNC(=O)NC1CCCCCC1)C1C=CCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)NCCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C21H35N3O/c25-21(23-19-10-4-1-2-5-11-19)22-15-14-18-9-8-16-24(17-18)20-12-6-3-7-13-20/h6,9,12,19-20H,1-5,7-8,10-11,13-17H2,(H2,22,23,25)
• InChIKey: LZWSWBOZNLNBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-3-{2-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}urea
• IUPAC传统名: 1-cycloheptyl-3-{2-[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}urea
• 别名: N-cycloheptyl-N'-[2-(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 15.423677
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.26678693
• LogD (pH = 7.4): 1.7984153
• Log P: 3.5249636
• 摩尔折射率: 106.1711 cm^3
• 极化性: 40.619064 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.52
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5