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

• ChemBase编号: 545043
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C18H26N2O3/c21-13-16-12-20(18(23)14-5-4-6-17(22)9-14)11-15(16)10-19-7-2-1-3-8-19/h4-6,9,15-16,21-22H,1-3,7-8,10-13H2/t15-,16-/m1/s1
• InChIKey: LYDWNCTZFRFQRJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.678729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4331179
• LogD (pH = 7.4): -0.985111
• Log P: 0.04495627
• 摩尔折射率: 90.9235 cm^3
• 极化性: 34.713028 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: 0.31
• LOG S: -2.52
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4