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

• ChemBase编号: 337723
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C1CCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H33FN2O2/c1-27-15-14-25(22(26)19-6-2-3-7-19)16-18-10-12-24(13-11-18)17-20-8-4-5-9-21(20)23/h4-5,8-9,18-19H,2-3,6-7,10-17H2,1H3
• InChIKey: INVNQPXLHFSWRM-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)cyclopentanecarboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclopentanecarboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90384674
• LogD (pH = 7.4): 2.6704326
• Log P: 3.3936038
• 摩尔折射率: 107.0021 cm^3
• 极化性: 41.411568 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: 3.7
• LOG S: -2.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7