5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2-methoxyphenol

• ChemBase编号: 828747
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H28N2O4/c1-25-18-6-5-14(9-17(18)23)19(24)21-11-15(16(12-21)13-22)10-20-7-3-2-4-8-20/h5-6,9,15-16,22-23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: HLZFQBIFBDNFBW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.977666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6057036
• LogD (pH = 7.4): -1.1735337
• Log P: 0.06426318
• 摩尔折射率: 97.3867 cm^3
• 极化性: 37.243954 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.27
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5