1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyrrolidin-1-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 407237
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCCN1CCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCCN1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-19-8-2-1-7-17(19)15-25-16-18(9-10-20(25)26)21(27)23-11-3-4-12-24-13-5-6-14-24/h1-2,7-8,18H,3-6,9-16H2,(H,23,27)
• InChIKey: FAHPWUGGMNZGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyrrolidin-1-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyrrolidin-1-yl)butyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[4-(1-pyrrolidinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.229554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6886909
• LogD (pH = 7.4): -0.64560175
• Log P: 1.7529603
• 摩尔折射率: 104.4595 cm^3
• 极化性: 40.09964 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8