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

• ChemBase编号: 496281
• 分子式: C23H34FN3O3
• 平均质量: 419.5327632
• 单一同位素质量: 419.25842018
• SMILES: N1(C(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)C)C(=O)CCC1
• Canonical SMILES: COCCN(C(=O)C(N1CCCC1=O)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H34FN3O3/c1-18(27-11-5-8-22(27)28)23(29)26(14-15-30-2)16-19-9-12-25(13-10-19)17-20-6-3-4-7-21(20)24/h3-4,6-7,18-19H,5,8-17H2,1-2H3
• InChIKey: MIDMFLBHZCIDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8509255
• LogD (pH = 7.4): 0.91565907
• Log P: 1.6388303
• 摩尔折射率: 115.4903 cm^3
• 极化性: 44.48597 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.85
• LOG S: -0.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8