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

• ChemBase编号: 736895
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H28N2O3/c1-14-9-15(5-6-18(14)23)19(24)21-11-16(17(12-21)13-22)10-20-7-3-2-4-8-20/h5-6,9,16-17,22-23H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: UOKUFZYUTFALPN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6855545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9284873
• LogD (pH = 7.4): -0.4954287
• Log P: 0.54376066
• 摩尔折射率: 95.9647 cm^3
• 极化性: 36.47648 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.68
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4