(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 771541
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-17-16-24(10-8-21(17,26)9-15-27-3)20(25)18-4-6-19(7-5-18)23-13-11-22(2)12-14-23/h4-7,17,26H,8-16H2,1-3H3/t17-,21-/m1/s1
• InChIKey: YQZNYZBUVXWTLW-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2816869
• LogD (pH = 7.4): 0.44052756
• Log P: 0.9605378
• 摩尔折射率: 109.3477 cm^3
• 极化性: 41.46255 Å^3
• 极化表面积: 56.25 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: 0.38
• LOG S: -2.26
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5