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

• ChemBase编号: 772824
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(CC(C(=O)N2CC=C(c3ccc(cc3)F)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C24H31FN2O2/c25-21-10-7-18(8-11-21)19-13-15-26(16-14-19)24(29)20-9-12-23(28)27(17-20)22-5-3-1-2-4-6-22/h7-8,10-11,13,20,22H,1-6,9,12,14-17H2
• InChIKey: YVNOYNBTKJNZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-2-one
• 别名: 1-cycloheptyl-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): 3.6544878
• LogD (pH = 7.4): 3.6544886
• Log P: 3.6544886
• 摩尔折射率: 112.7703 cm^3
• 极化性: 43.192043 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: 4.25
• LOG S: -5.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3