4-({1-[3-(piperazin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 790365
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCN2CCNCC2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCN1CCNCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(6-9-21-11-7-20-8-12-21)22-10-5-16(14-22)13-15-1-3-17(4-2-15)19(24)25/h1-4,16,20H,5-14H2,(H,24,25)
• InChIKey: CENPJUFPXKWNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(piperazin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(piperazin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-{[1-(3-piperazin-1-ylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9953163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5905192
• LogD (pH = 7.4): -1.5031518
• Log P: -1.5022322
• 摩尔折射率: 97.1079 cm^3
• 极化性: 37.55656 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6