{3-[(2-methylphenyl)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 685920
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1N1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O2/c1-20-9-2-3-10-21(20)17-25(19-28)13-8-16-27(18-25)24(29)22-11-4-5-12-23(22)26-14-6-7-15-26/h2-5,9-12,28H,6-8,13-19H2,1H3
• InChIKey: MNAWMJPGEDTRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.188963
• LogD (pH = 7.4): 4.1894364
• Log P: 4.189442
• 摩尔折射率: 119.423 cm^3
• 极化性: 45.08535 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5