N-ethyl-4-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide

• ChemBase编号: 456659
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCC(NCc2cc(c(cc2)OCC=C(C)C)OC)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccc(c(c1)OC)OCC=C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-5-22-21(25)24-11-8-18(9-12-24)23-15-17-6-7-19(20(14-17)26-4)27-13-10-16(2)3/h6-7,10,14,18,23H,5,8-9,11-13,15H2,1-4H3,(H,22,25)
• InChIKey: FDSRGUFUFHTQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide
• 别名: N-ethyl-4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.328041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1027945
• LogD (pH = 7.4): -0.052738536
• Log P: 2.0781372
• 摩尔折射率: 109.3949 cm^3
• 极化性: 42.201157 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.31
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8