1-{4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 543944
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)CC(N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1CCN(C(C1)C)C
• InChI: InChI=1S/C21H31N3O4/c1-15-14-24(12-11-22(15)3)21(26)17-5-6-19(27-4)20(13-17)28-18-7-9-23(10-8-18)16(2)25/h5-6,13,15,18H,7-12,14H2,1-4H3
• InChIKey: BMPQEWKNIJTRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• 别名: 4-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1421705
• LogD (pH = 7.4): 0.29339623
• Log P: 0.47329077
• 摩尔折射率: 108.0474 cm^3
• 极化性: 41.59044 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.8
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3