2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 387125
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: N1(C(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)CCC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H23FN4O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16(23)15-5-2-6-22(15)17(19)24/h1,3-4,11,15H,2,5-10,12H2,(H2,19,24)
• InChIKey: KZWVAFQHJULFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.791053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2796401
• LogD (pH = 7.4): 0.504783
• Log P: 0.5339595
• 摩尔折射率: 88.8016 cm^3
• 极化性: 33.911186 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.5
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3