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

• ChemBase编号: 834449
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1(C(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C18H24FN3O2/c19-15-5-3-13(4-6-15)12-14-7-10-21(11-8-14)17(23)16-2-1-9-22(16)18(20)24/h3-6,14,16H,1-2,7-12H2,(H2,20,24)
• InChIKey: OBSSGLKOZMVRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.884541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6781247
• LogD (pH = 7.4): 1.6781247
• Log P: 1.6781247
• 摩尔折射率: 89.5255 cm^3
• 极化性: 34.142807 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.53
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3