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

• ChemBase编号: 790569
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)c2ccc(cc2)CCC)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)CCC
• InChI: InChI=1S/C23H37N3O2/c1-3-5-19-7-9-20(10-8-19)23(28)26-12-11-22(21(18-26)6-4-17-27)25-15-13-24(2)14-16-25/h7-10,21-22,27H,3-6,11-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: OSFNFNLQOKGARB-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6662283
• LogD (pH = 7.4): 0.97436935
• Log P: 2.4795048
• 摩尔折射率: 116.2213 cm^3
• 极化性: 44.766376 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7