2-(benzyloxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 580568
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C22H35N3O3/c1-23-11-13-24(14-12-23)21-9-10-25(16-20(21)8-5-15-26)22(27)18-28-17-19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3/t20-,21+/m1/s1
• InChIKey: VPMAFHVAPWTGFC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(benzyloxy)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3778124
• LogD (pH = 7.4): -0.74096334
• Log P: 0.7731234
• 摩尔折射率: 112.3736 cm^3
• 极化性: 43.904434 Å^3
• 极化表面积: 56.25 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: 0.99
• LOG S: -2.88
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8