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

• ChemBase编号: 435376
• 分子式: C22H33FN2O3
• 平均质量: 392.5074232
• 单一同位素质量: 392.24752115
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C1OCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H33FN2O3/c1-27-15-13-25(22(26)21-8-4-5-14-28-21)16-18-9-11-24(12-10-18)17-19-6-2-3-7-20(19)23/h2-3,6-7,18,21H,4-5,8-17H2,1H3
• InChIKey: XBDNNRYPBXVIKH-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)oxane-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)oxane-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12311537
• LogD (pH = 7.4): 1.8896999
• Log P: 2.6128712
• 摩尔折射率: 108.7416 cm^3
• 极化性: 42.117386 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8