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

• ChemBase编号: 523650
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(NCc2cc(OCC(=C)C)ccc2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-20-19(23)22-10-8-17(9-11-22)21-13-16-6-5-7-18(12-16)24-14-15(2)3/h5-7,12,17,21H,2,4,8-11,13-14H2,1,3H3,(H,20,23)
• InChIKey: PFQWCLSYDTZRSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3410589
• LogD (pH = 7.4): -0.35132605
• Log P: 1.8491734
• 摩尔折射率: 97.2582 cm^3
• 极化性: 37.843185 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7