1-[(2-fluorophenyl)methyl]-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 774075
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(N3CCCC3)ccc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C24H28FN3O2/c25-22-9-2-1-7-19(22)16-28-17-20(10-11-23(28)29)24(30)26-15-18-6-5-8-21(14-18)27-12-3-4-13-27/h1-2,5-9,14,20H,3-4,10-13,15-17H2,(H,26,30)
• InChIKey: DHAMPLWGENCHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.015993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.896093
• LogD (pH = 7.4): 2.9882
• Log P: 2.9895103
• 摩尔折射率: 115.9716 cm^3
• 极化性: 43.771545 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6