3-(hydroxymethyl)-1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 658989
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(OCCCN3CCCCC3)cccc2)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccccc1OCCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O3/c23-17-20(24)9-13-22(16-20)15-18-7-2-3-8-19(18)25-14-6-12-21-10-4-1-5-11-21/h2-3,7-8,23-24H,1,4-6,9-17H2
• InChIKey: OACQVYABYRTVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[2-(3-piperidin-1-ylpropoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.614029
• LogD (pH = 7.4): -1.3861605
• Log P: 1.1777083
• 摩尔折射率: 101.1312 cm^3
• 极化性: 39.617275 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.01
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8