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

• ChemBase编号: 465877
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H38N4O2/c1-24(2)21-8-6-19(7-9-21)17-23(29)27-11-10-22(20(18-27)5-4-16-28)26-14-12-25(3)13-15-26/h6-9,20,22,28H,4-5,10-18H2,1-3H3/t20-,22+/m1/s1
• InChIKey: WKHNBBVJIWZPGB-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.080091
• LogD (pH = 7.4): -0.35025623
• Log P: 1.1651554
• 摩尔折射率: 120.4581 cm^3
• 极化性: 46.19828 Å^3
• 极化表面积: 50.26 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: 0.76
• LOG S: -2.78
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7