3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol

• ChemBase编号: 406124
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N(CC(O)CO)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: OCC(CN(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)O
• InChI: InChI=1S/C23H38N2O2/c1-19-6-2-3-7-21(19)12-15-24-13-10-20(11-14-24)16-25(17-23(27)18-26)22-8-4-5-9-22/h2-3,6-7,20,22-23,26-27H,4-5,8-18H2,1H3
• InChIKey: WHVZUNNICMEZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol
• IUPAC传统名: 3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol
• 别名: 3-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.999643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6391191
• LogD (pH = 7.4): -1.828457
• Log P: 3.238397
• 摩尔折射率: 113.334 cm^3
• 极化性: 44.332047 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -2.29
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9