1-{[3-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 774864
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CC1)N(C)C)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C18H28N2O/c1-19(2)16-10-11-20(14-16)13-15-6-5-9-18(12-15)21-17-7-3-4-8-17/h5-6,9,12,16-17H,3-4,7-8,10-11,13-14H2,1-2H3
• InChIKey: ZQPDXZIAGUZDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47328308
• LogD (pH = 7.4): 0.92394245
• Log P: 3.0785196
• 摩尔折射率: 88.0628 cm^3
• 极化性: 34.725227 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.75
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5