1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 385280
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H30N2O3/c23-15-18-14-22(13-17(18)12-21-10-2-1-3-11-21)20(25)9-6-16-4-7-19(24)8-5-16/h4-5,7-8,17-18,23-24H,1-3,6,9-15H2/t17-,18-/m1/s1
• InChIKey: YXLIQQQSVMPULS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.72551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.032485
• LogD (pH = 7.4): -0.61520094
• Log P: 0.6969757
• 摩尔折射率: 99.5759 cm^3
• 极化性: 38.609303 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6