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

• ChemBase编号: 546563
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(cc2)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)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-7-18(8-6-17)21(26)24-10-9-20(19(16-24)4-3-15-25)23-13-11-22(2)12-14-23/h5-8,19-20,25H,3-4,9-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: YOXAHOXUQMTEFY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-methylbenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5559204
• LogD (pH = 7.4): 0.08428183
• Log P: 1.5903676
• 摩尔折射率: 107.0193 cm^3
• 极化性: 41.080894 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.23
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5