3-ethyl-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase编号: 588584
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)NCC
• Canonical SMILES: CCNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H31N3O2/c1-4-20-19(23)21(2)14-17-6-5-12-22(15-17)13-11-16-7-9-18(24-3)10-8-16/h7-10,17H,4-6,11-15H2,1-3H3,(H,20,23)
• InChIKey: ICFUQGWFYIKFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC传统名: 3-ethyl-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• 别名: N'-ethyl-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 15.683489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2050327
• LogD (pH = 7.4): 0.33241832
• Log P: 2.048429
• 摩尔折射率: 98.5824 cm^3
• 极化性: 38.008347 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.01
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5