4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 704028
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(CC(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24FN3O3/c21-16-3-1-2-14(10-16)11-22-8-9-23(13-19(22)26)20(27)15-4-7-18(25)24(12-15)17-5-6-17/h1-3,10,15,17H,4-9,11-13H2
• InChIKey: PYOVBGDFVCCTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3873042
• LogD (pH = 7.4): 0.3873044
• Log P: 0.3873044
• 摩尔折射率: 97.2285 cm^3
• 极化性: 37.279606 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.06
• LOG S: -0.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4