3-[(3R,4S)-4-(dimethylamino)-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 571179
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C23H38N4O2/c1-24(2)22-10-11-27(18-21(22)5-4-16-28)23(29)20-8-6-19(7-9-20)17-26-14-12-25(3)13-15-26/h6-9,21-22,28H,4-5,10-18H2,1-3H3/t21-,22+/m1/s1
• InChIKey: YLHHJADORGZJAI-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}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): -5.154758
• LogD (pH = 7.4): -2.4203992
• Log P: 1.018343
• 摩尔折射率: 120.5208 cm^3
• 极化性: 46.366108 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.61
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7