2-{4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase编号: 403842
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C20H31N5O2/c1-5-11-20(12-6-2)13-9-10-14-25(20)19(27)17-15-24(22-21-17)16-18(26)23(7-3)8-4/h5-6,15H,1-2,7-14,16H2,3-4H3
• InChIKey: POBWSZHLIZZITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• IUPAC传统名: 2-{4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• 别名: 2-{4-[(2,2-diallyl-1-piperidinyl)carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4098053
• LogD (pH = 7.4): 2.4098055
• Log P: 2.4098055
• 摩尔折射率: 118.5528 cm^3
• 极化性: 40.415184 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7