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

• ChemBase编号: 359039
• 分子式: C23H35FN2O2
• 平均质量: 390.5346032
• 单一同位素质量: 390.26825659
• SMILES: C1(CC1)(CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C
• Canonical SMILES: COCCN(C(=O)CCC1(C)CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H35FN2O2/c1-23(11-12-23)10-7-22(27)26(15-16-28-2)17-19-8-13-25(14-9-19)18-20-5-3-4-6-21(20)24/h3-6,19H,7-18H2,1-2H3
• InChIKey: OLYZSKRDFBVNMO-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)-3-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1-methylcyclopropyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(1-methylcyclopropyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94792676
• LogD (pH = 7.4): 2.7145126
• Log P: 3.4376838
• 摩尔折射率: 111.4513 cm^3
• 极化性: 43.251705 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9