2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 619806
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(CC(CC2CC2)(CO)CCC1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)NCc1ccccc1F)CC1CC1
• InChI: InChI=1S/C19H27FN2O2/c20-17-5-2-1-4-16(17)11-21-18(24)12-22-9-3-8-19(13-22,14-23)10-15-6-7-15/h1-2,4-5,15,23H,3,6-14H2,(H,21,24)
• InChIKey: FAAPFKMEQWTURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.638709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03736209
• LogD (pH = 7.4): 1.609464
• Log P: 1.9770604
• 摩尔折射率: 92.3554 cm^3
• 极化性: 35.82339 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7