1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 425421
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(Cc2ccc(OC3CCCC3)cc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)OC1CCCC1)C
• InChI: InChI=1S/C21H34N2O2/c1-22(2)17-21(24)12-5-14-23(15-13-21)16-18-8-10-20(11-9-18)25-19-6-3-4-7-19/h8-11,19,24H,3-7,12-17H2,1-2H3
• InChIKey: JQDJUULYVWUMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-[4-(cyclopentyloxy)benzyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.370606
• LogD (pH = 7.4): -0.3500973
• Log P: 2.8895087
• 摩尔折射率: 103.7547 cm^3
• 极化性: 40.853783 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.07
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6