1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 721654
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-16-6-4-14(5-7-16)17-3-1-2-10-23(17)18(24)13-22-11-8-15(9-12-22)19(21)25/h4-7,15,17H,1-3,8-13H2,(H2,21,25)
• InChIKey: LLYUYMAHVXIEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.071402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8059193
• LogD (pH = 7.4): 0.8922993
• Log P: 1.3520386
• 摩尔折射率: 94.5336 cm^3
• 极化性: 36.426468 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 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: -3.18
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4