3-{4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 661591
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H31N3O3/c1-2-8-22-9-6-17(7-10-22)15-20(25)24-13-11-23(12-14-24)19-5-3-4-18(16-19)21(26)27/h3-5,16-17H,2,6-15H2,1H3,(H,26,27)
• InChIKey: SLQZSEPNWAJXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 3-{4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-1-yl}benzoic acid
• 别名: 3-{4-[(1-propyl-4-piperidinyl)acetyl]-1-piperazinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7607923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41747394
• LogD (pH = 7.4): -0.36243203
• Log P: -0.36123157
• 摩尔折射率: 107.6381 cm^3
• 极化性: 40.854263 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6