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

• ChemBase编号: 724251
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCNC(=O)C
• Canonical SMILES: COCCN(C(=O)CCNC(=O)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H32FN3O3/c1-17(26)23-10-7-21(27)25(13-14-28-2)15-18-8-11-24(12-9-18)16-19-5-3-4-6-20(19)22/h3-6,18H,7-16H2,1-2H3,(H,23,26)
• InChIKey: QJADIBKTADJDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)propanamide
• 别名: N~3~-acetyl-N~1~-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.918396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6333562
• LogD (pH = 7.4): 0.13322853
• Log P: 0.8563997
• 摩尔折射率: 107.9038 cm^3
• 极化性: 41.53463 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9