3-[(3R,4S)-1-[2-(dimethylamino)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 755573
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H36N4O2/c1-23(2)21-9-5-4-8-19(21)22(28)26-11-10-20(18(17-26)7-6-16-27)25-14-12-24(3)13-15-25/h4-5,8-9,18,20,27H,6-7,10-17H2,1-3H3/t18-,20+/m1/s1
• InChIKey: BXUBNGVRSSXRNM-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(dimethylamino)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(dimethylamino)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[2-(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): -1.9627893
• LogD (pH = 7.4): -0.32315198
• Log P: 1.18499
• 摩尔折射率: 116.4067 cm^3
• 极化性: 44.138958 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: -0.43
• LOG S: -2.98
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6