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

• ChemBase编号: 440124
• 分子式: C25H38FN3O3
• 平均质量: 447.5859232
• 单一同位素质量: 447.28972031
• SMILES: N1(C(=O)CCCC1)CCCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCCN1CCCCC1=O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H38FN3O3/c1-32-18-17-29(25(31)10-6-14-28-13-5-4-9-24(28)30)19-21-11-15-27(16-12-21)20-22-7-2-3-8-23(22)26/h2-3,7-8,21H,4-6,9-20H2,1H3
• InChIKey: AEANJQXDDKZZRW-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)-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44944748
• LogD (pH = 7.4): 1.3171375
• Log P: 2.0403087
• 摩尔折射率: 125.0518 cm^3
• 极化性: 48.159782 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10