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

• ChemBase编号: 634538
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H39N3O2/c1-19(2)17-20-6-8-21(9-7-20)24(29)27-11-10-23(22(18-27)5-4-16-28)26-14-12-25(3)13-15-26/h6-9,19,22-23,28H,4-5,10-18H2,1-3H3/t22-,23+/m1/s1
• InChIKey: WVGGCUCJNIPJMA-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-isobutylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Log P: 2.766524
• 摩尔折射率: 120.7699 cm^3
• 极化性: 46.609863 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
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3790802
• LogD (pH = 7.4): 1.2616093

Provided by Chembridge

• Log P: 1.52
• LOG S: -3.43
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1