(2R)-2-methyl-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine

• ChemBase编号: 466090
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-18-16-24-12-15-27(18)23(28)19-5-7-21(8-6-19)29-22-9-13-26(14-10-22)17-20-4-2-3-11-25-20/h2-8,11,18,22,24H,9-10,12-17H2,1H3/t18-/m1/s1
• InChIKey: XBRXZLSLHHIQGX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• IUPAC传统名: (2R)-2-methyl-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• 别名: (2R)-2-methyl-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.435764
• LogD (pH = 7.4): 0.7581971
• Log P: 1.6092924
• 摩尔折射率: 113.9518 cm^3
• 极化性: 44.382137 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5