3-ethyl-1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 611851
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(Cc2c(OC)cccc2)CC(CNC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1ccccc1OC
• InChI: InChI=1S/C17H27N3O2/c1-3-18-17(21)19-11-14-7-6-10-20(12-14)13-15-8-4-5-9-16(15)22-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H2,18,19,21)
• InChIKey: JMSCVTFDJYDWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-{[1-(2-methoxybenzyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.105307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2642894
• LogD (pH = 7.4): 0.4996034
• Log P: 1.5360917
• 摩尔折射率: 88.9307 cm^3
• 极化性: 34.399014 Å^3
• 极化表面积: 53.6 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: 1.69
• LOG S: -2.87
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6