1-cyclopentyl-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-2-one

• ChemBase编号: 419364
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(CC(C(=O)N2CC=C(c3ccc(cc3)F)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27FN2O2/c23-19-8-5-16(6-9-19)17-11-13-24(14-12-17)22(27)18-7-10-21(26)25(15-18)20-3-1-2-4-20/h5-6,8-9,11,18,20H,1-4,7,10,12-15H2
• InChIKey: OKOCRJDTWHYAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7653503
• LogD (pH = 7.4): 2.7653513
• Log P: 2.7653513
• 摩尔折射率: 103.5683 cm^3
• 极化性: 39.51484 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3