1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 836332
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)N)CN(Cc2c(cc(cc2)OCC=C)OCC=C)CCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-3-10-23-17-8-7-15(18(12-17)24-11-4-2)13-21-9-5-6-16(14-21)19(20)22/h3-4,7-8,12,16H,1-2,5-6,9-11,13-14H2,(H2,20,22)
• InChIKey: NCIVDVGFKUUIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2,4-bis(allyloxy)benzyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.85433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20055455
• LogD (pH = 7.4): 1.5727826
• Log P: 2.4838753
• 摩尔折射率: 95.9026 cm^3
• 极化性: 37.139473 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.34
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9