1-({[(2-methylphenyl)methyl](prop-2-en-1-yl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 766901
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)C(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-3-10-22(13-17-7-5-4-6-15(17)2)18(23)14-21-11-8-16(9-12-21)19(20)24/h3-7,16H,1,8-14H2,2H3,(H2,20,24)
• InChIKey: XJTCCSNAEXGVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2-methylphenyl)methyl](prop-2-en-1-yl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(2-methylphenyl)methyl](prop-2-en-1-yl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[allyl(2-methylbenzyl)amino]-2-oxoethyl}piperidine-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6566026
• LogD (pH = 7.4): 1.0542917
• Log P: 1.5438746
• 摩尔折射率: 96.7089 cm^3
• 极化性: 37.161987 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.253942
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3