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

• ChemBase编号: 782736
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(CC1)(O)CO)Cc1cc(OCCCN2CCCCC2)ccc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cccc(c1)OCCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O3/c23-17-20(24)8-12-22(16-20)15-18-6-4-7-19(14-18)25-13-5-11-21-9-2-1-3-10-21/h4,6-7,14,23-24H,1-3,5,8-13,15-17H2
• InChIKey: NNCSUKLYYDQIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8292975
• LogD (pH = 7.4): -1.6032422
• Log P: 1.1777083
• 摩尔折射率: 101.1312 cm^3
• 极化性: 39.617065 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