{4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 449931
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: c1(c(OC2CCCC2)cccc1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C20H31NO3/c1-21(15-20(16-22)10-12-23-13-11-20)14-17-6-2-5-9-19(17)24-18-7-3-4-8-18/h2,5-6,9,18,22H,3-4,7-8,10-16H2,1H3
• InChIKey: XNZQOIAJYPQHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[[2-(cyclopentyloxy)benzyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19968218
• LogD (pH = 7.4): 1.5598338
• Log P: 2.6306896
• 摩尔折射率: 96.9434 cm^3
• 极化性: 38.16397 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.19
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7