2-(1-ethylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 862627
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCO)CC1CCN(CC1)CC
• Canonical SMILES: OCCN(C(=O)CC1CCN(CC1)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-2-20-9-7-15(8-10-20)13-18(23)21(11-12-22)14-16-3-5-17(19)6-4-16/h3-6,15,22H,2,7-14H2,1H3
• InChIKey: DZUCJZZLFXWLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-(4-fluorobenzyl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5982356
• LogD (pH = 7.4): -0.027980141
• Log P: 1.6261721
• 摩尔折射率: 90.4306 cm^3
• 极化性: 34.708565 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7