1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 545864
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N#CC1CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C21H33N3O3/c1-16(2)23(3)14-19(25)15-27-20-6-5-18(11-21(20)26-4)13-24-9-7-17(12-22)8-10-24/h5-6,11,16-17,19,25H,7-10,13-15H2,1-4H3
• InChIKey: BAQPAASEASCOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]piperidine-4-carbonitrile
• 别名: 1-(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3059292
• LogD (pH = 7.4): -0.2644678
• Log P: 1.8920522
• 摩尔折射率: 108.0373 cm^3
• 极化性: 42.086674 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.48
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9