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

• ChemBase编号: 822725
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c21-18-3-1-2-15(12-18)6-11-23-13-17(4-5-19(23)25)20(26)22-9-7-16(14-24)8-10-22/h1-3,12,16-17,24H,4-11,13-14H2
• InChIKey: BWYFPFWEWWDFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0421928
• LogD (pH = 7.4): 1.0421935
• Log P: 1.0421935
• 摩尔折射率: 97.5834 cm^3
• 极化性: 37.383602 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5