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

• ChemBase编号: 518417
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-13-15-24(16-14-23)21-11-12-25(18-20(21)8-5-17-26)22(27)10-9-19-6-3-2-4-7-19/h2-4,6-7,20-21,26H,5,8-18H2,1H3/t20-,21+/m1/s1
• InChIKey: KPPUNOQQYRJUMI-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-phenylpropanoyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6492562
• LogD (pH = 7.4): -0.012407195
• Log P: 1.5016803
• 摩尔折射率: 110.6305 cm^3
• 极化性: 43.222446 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7