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

• ChemBase编号: 485509
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(C1CC1)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c1-25-13-12-23(20(24)17-6-7-17)14-16-8-10-22(11-9-16)15-18-4-2-3-5-19(18)21/h2-5,16-17H,6-15H2,1H3
• InChIKey: MLQLXWLUGACSQZ-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)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclopropanecarboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.014710306
• LogD (pH = 7.4): 1.7812953
• Log P: 2.5044665
• 摩尔折射率: 97.8001 cm^3
• 极化性: 37.733055 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7