[(3R,4R)-1-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 620731
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-20-6-8-21(9-7-20)10-15-11-22(12-16(15)13-23)18(24)14-2-4-17(19)5-3-14/h2-5,15-16,23H,6-13H2,1H3/t15-,16-/m1/s1
• InChIKey: PBBMAPQILGSXEM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1058621
• LogD (pH = 7.4): -0.35468772
• Log P: 0.77664834
• 摩尔折射率: 97.6555 cm^3
• 极化性: 37.50931 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4