1-{[5-(4-methylphenyl)furan-2-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 365353
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(oc(cc1)CN1CC(CN2CCCCC2)(CC1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C22H30N2O2/c1-18-5-7-19(8-6-18)21-10-9-20(26-21)15-24-14-11-22(25,17-24)16-23-12-3-2-4-13-23/h5-10,25H,2-4,11-17H2,1H3
• InChIKey: OYXGPFUCYWTCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4-methylphenyl)furan-2-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[5-(4-methylphenyl)furan-2-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-{[5-(4-methylphenyl)-2-furyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9296389
• LogD (pH = 7.4): 0.5739752
• Log P: 3.1064162
• 摩尔折射率: 105.9561 cm^3
• 极化性: 42.419666 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.17
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5