3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 538081
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2CC(c3cc(C(=O)O)ccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-20-8-10-22(11-9-20)18(23)14-21-7-3-6-17(13-21)15-4-2-5-16(12-15)19(24)25/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,24,25)
• InChIKey: MMWFYXRZJWNVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7729354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7304208
• LogD (pH = 7.4): -1.682924
• Log P: -1.7267623
• 摩尔折射率: 97.7032 cm^3
• 极化性: 37.48021 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4