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

• ChemBase编号: 789756
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H36N4O2/c1-23(2)20-8-4-6-18(16-20)22(28)26-10-9-21(19(17-26)7-5-15-27)25-13-11-24(3)12-14-25/h4,6,8,16,19,21,27H,5,7,9-15,17H2,1-3H3/t19-,21+/m1/s1
• InChIKey: BFYKGYUTTDUDJS-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[3-(dimethylamino)benzoyl]-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): -1.965086
• LogD (pH = 7.4): -0.3158443
• Log P: 1.18499
• 摩尔折射率: 116.4067 cm^3
• 极化性: 44.137806 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.22
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6