1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 660214
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CCCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-20-10-12-21(13-11-20)17-14-22(15-18(17)23)19(24)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18-/m0/s1
• InChIKey: XULKWAKBKKRHOX-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4-phenylbutanoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1061302
• LogD (pH = 7.4): 0.6441078
• Log P: 1.2642123
• 摩尔折射率: 95.9161 cm^3
• 极化性: 37.692486 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.36
• LOG S: -1.92
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5