5-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 349046
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H30N2O3/c1-24-19-6-5-15(9-18(19)23)10-21-12-16(17(13-21)14-22)11-20-7-3-2-4-8-20/h5-6,9,16-17,22-23H,2-4,7-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GNTREFMCNFPLAQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.593272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4749002
• LogD (pH = 7.4): -1.2583313
• Log P: 0.7094831
• 摩尔折射率: 97.0576 cm^3
• 极化性: 37.760674 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.43
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6