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

• ChemBase编号: 577888
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(=O)c2cc(OC(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)OC(C)C
• InChI: InChI=1S/C23H37N3O3/c1-18(2)29-21-8-4-6-19(16-21)23(28)26-10-9-22(20(17-26)7-5-15-27)25-13-11-24(3)12-14-25/h4,6,8,16,18,20,22,27H,5,7,9-15,17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: KBRBCPRNZTYUDF-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(propan-2-yloxy)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-isopropoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-isopropoxybenzoyl)-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): -1.4441049
• LogD (pH = 7.4): 0.20275082
• Log P: 1.692658
• 摩尔折射率: 117.6087 cm^3
• 极化性: 45.51513 Å^3
• 极化表面积: 56.25 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: 1.09
• LOG S: -3.07
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7