2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 396189
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CNC(=O)C
• Canonical SMILES: COCCN(C(=O)CNC(=O)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H30FN3O3/c1-16(25)22-13-20(26)24(11-12-27-2)14-17-7-9-23(10-8-17)15-18-5-3-4-6-19(18)21/h3-6,17H,7-15H2,1-2H3,(H,22,25)
• InChIKey: QEFFNRHIUHQGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• 别名: N~2~-acetyl-N~1~-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.274828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8703686
• LogD (pH = 7.4): -0.103784956
• Log P: 0.619387
• 摩尔折射率: 103.2044 cm^3
• 极化性: 39.699516 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8