3-[({[3-(cyclopentyloxy)phenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 447278
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(CNCc2cc(OC3CCCC3)ccc2)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNCc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C20H27N3O/c1-23(2)20-17(8-6-12-22-20)15-21-14-16-7-5-11-19(13-16)24-18-9-3-4-10-18/h5-8,11-13,18,21H,3-4,9-10,14-15H2,1-2H3
• InChIKey: WIDYIMBYKGKZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(cyclopentyloxy)phenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-[({[3-(cyclopentyloxy)phenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 3-({[3-(cyclopentyloxy)benzyl]amino}methyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2324767
• LogD (pH = 7.4): 2.998786
• Log P: 3.9379272
• 摩尔折射率: 99.3802 cm^3
• 极化性: 38.225754 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.29
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6