(2,4,6-trimethyl-3-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 592675
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C20H30N2O3/c1-14-11-15(2)18(13-23)16(3)17(14)12-21-6-8-22(9-7-21)20(24)19-5-4-10-25-19/h11,19,23H,4-10,12-13H2,1-3H3
• InChIKey: LWTPNQVRZHPLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2,4,6-trimethyl-3-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5450783
• LogD (pH = 7.4): 2.0090363
• Log P: 2.205203
• 摩尔折射率: 100.6012 cm^3
• 极化性: 38.45899 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4