4-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 604826
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O5/c1-21-10-11-23(13-17(21)20(26)27)18(24)14-6-8-22(9-7-14)19(25)15-4-3-5-16(12-15)28-2/h3-5,12,14,17H,6-11,13H2,1-2H3,(H,26,27)
• InChIKey: MDJWWPAUWHSTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[1-(3-methoxybenzoyl)piperidin-4-yl]carbonyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6011829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2651067
• LogD (pH = 7.4): -2.468702
• Log P: -2.262722
• 摩尔折射率: 103.2705 cm^3
• 极化性: 39.631557 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.62
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4