1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 859053
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(CC(CC1)N(C)C)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cccc(c1)OCCCn1cncc1)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)18-7-10-23(15-18)14-17-5-3-6-19(13-17)24-12-4-9-22-11-8-20-16-22/h3,5-6,8,11,13,16,18H,4,7,9-10,12,14-15H2,1-2H3
• InChIKey: SMNJITBHMDAZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3946674
• LogD (pH = 7.4): -0.5330885
• Log P: 1.6907043
• 摩尔折射率: 98.4555 cm^3
• 极化性: 38.079124 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.68
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8