1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 578877
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCO)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O3/c22-19-3-1-2-17(14-19)8-12-24-15-18(4-5-20(24)26)21(27)23-10-6-16(7-11-23)9-13-25/h1-3,14,16,18,25H,4-13,15H2
• InChIKey: IZIGKCAYKVGGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4088078
• LogD (pH = 7.4): 1.4088085
• Log P: 1.4088085
• 摩尔折射率: 102.2614 cm^3
• 极化性: 39.217396 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6