(cyclohex-3-en-1-ylmethyl)[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 377113
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: c1(n(ccn1)C)CN(CC1CC=CCC1)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)CC1CCC=CC1)C
• InChI: InChI=1S/C15H25N3/c1-13(2)18(11-14-7-5-4-6-8-14)12-15-16-9-10-17(15)3/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3
• InChIKey: PDSATEZNDDGXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (cyclohex-3-en-1-ylmethyl)isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.17347752
• LogD (pH = 7.4): 1.493336
• Log P: 2.6187596
• 摩尔折射率: 77.8082 cm^3
• 极化性: 29.735682 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.41
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5