1-[(1-methyl-1H-imidazol-2-yl)methyl]-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 780901
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: c1(n(ccn1)C)CN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1nccn1C
• InChI: InChI=1S/C16H25N3/c1-4-8-16(9-5-2)10-6-7-12-19(16)14-15-17-11-13-18(15)3/h4-5,11,13H,1-2,6-10,12,14H2,3H3
• InChIKey: VMOOEJMGPOPIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08020218
• LogD (pH = 7.4): 1.5152432
• Log P: 2.966739
• 摩尔折射率: 81.3164 cm^3
• 极化性: 31.346058 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.82
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6