N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 735529
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C1(C(=O)NCC(N2CCCCC2)c2ccc(cc2)F)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C20H30FN3O2/c1-23-13-9-20(26,10-14-23)19(25)22-15-18(24-11-3-2-4-12-24)16-5-7-17(21)8-6-16/h5-8,18,26H,2-4,9-15H2,1H3,(H,22,25)
• InChIKey: MGHQWXDZUUCVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.732137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.30452
• LogD (pH = 7.4): 0.08821964
• Log P: 1.4270457
• 摩尔折射率: 101.216 cm^3
• 极化性: 39.189583 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5