1-{1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 676478
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C)F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-14(24-12-10-23(2)11-13-24)15-6-8-25(9-7-15)20(26)18-17(27-3)5-4-16(21)19(18)22/h4-5,14-15H,6-13H2,1-3H3
• InChIKey: TZYIIBJEOWTCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(2,3-difluoro-6-methoxybenzoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1845574
• LogD (pH = 7.4): 0.22986373
• Log P: 2.1500723
• 摩尔折射率: 102.5638 cm^3
• 极化性: 38.742928 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4