[(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 494937
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H38N4O2/c1-24(2)13-14-25(3)15-20-16-27(17-21(20)18-28)22-9-11-26(12-10-22)23(29)19-7-5-4-6-8-19/h4-8,20-22,28H,9-18H2,1-3H3/t20-,21-/m1/s1
• InChIKey: PPSAWIIPERVUBG-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1-benzoylpiperidin-4-yl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3214035
• LogD (pH = 7.4): -3.830281
• Log P: 0.37093475
• 摩尔折射率: 120.2708 cm^3
• 极化性: 46.371086 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.47
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8