1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 481214
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)CCC(C(=O)NCCN2c3c(CCC2)cccc3)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H30FN3O2/c26-22-8-3-5-19(17-22)12-15-29-18-21(10-11-24(29)30)25(31)27-13-16-28-14-4-7-20-6-1-2-9-23(20)28/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2,(H,27,31)
• InChIKey: VWBSBNOOWNFMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.195381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3871944
• LogD (pH = 7.4): 3.4334562
• Log P: 3.434079
• 摩尔折射率: 120.5726 cm^3
• 极化性: 45.540085 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: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7