(3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 731623
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-22-11-13-23(14-12-22)19-15-25(16-20(19)26)18-7-9-24(10-8-18)21(27)17-5-3-2-4-6-17/h2-6,18-20,26H,7-16H2,1H3/t19-,20-/m0/s1
• InChIKey: CJXYDMHMZGDFQE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1-benzoylpiperidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7801466
• LogD (pH = 7.4): -1.6422632
• Log P: 0.42171565
• 摩尔折射率: 108.1138 cm^3
• 极化性: 41.9549 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.16
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3