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

• ChemBase编号: 522046
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N(C(=O)CC1CCN(CC1)CC)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C21H26FN3O/c1-2-25-13-9-16(10-14-25)15-20(26)24-21(18-7-11-23-12-8-18)17-3-5-19(22)6-4-17/h3-8,11-12,16,21H,2,9-10,13-15H2,1H3,(H,24,26)
• InChIKey: XEWVMVTTYQFQEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67152286
• LogD (pH = 7.4): 1.0034546
• Log P: 2.6591659
• 摩尔折射率: 101.3675 cm^3
• 极化性: 39.08523 Å^3
• 极化表面积: 45.23 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: 2.45
• LOG S: -2.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6