1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(piperidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 452373
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCN1CCCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-19-6-4-5-17(15-19)9-13-25-16-18(7-8-20(25)26)21(27)23-10-14-24-11-2-1-3-12-24/h4-6,15,18H,1-3,7-14,16H2,(H,23,27)
• InChIKey: UOLIMACYRFESAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(piperidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(piperidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1-piperidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.151951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8132233
• LogD (pH = 7.4): 0.95826334
• Log P: 1.9088677
• 摩尔折射率: 104.3055 cm^3
• 极化性: 40.101803 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7