1-{[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 576458
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)18-5-3-15(4-6-18)20(26)23-12-16(17(13-23)14-24)11-22-9-7-19(25)8-10-22/h3-6,16-17,19,24-25H,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PYCZFLFEACTSIQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-[4-(dimethylamino)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.364027
• LogD (pH = 7.4): -1.6995268
• Log P: -0.24841243
• 摩尔折射率: 104.9535 cm^3
• 极化性: 39.551334 Å^3
• 极化表面积: 67.25 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.49
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5