2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 710052
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)20-8-6-17(7-9-20)12-21(26)24-14-18(19(15-24)16-25)13-23-10-4-3-5-11-23/h6-9,18-19,25H,3-5,10-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DTESFQKJNQQHJW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1630638
• LogD (pH = 7.4): -0.65617734
• Log P: 1.2640595
• 摩尔折射率: 107.4226 cm^3
• 极化性: 40.986324 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6