2-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 774705
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)CN(C)C
• Canonical SMILES: CN(CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O2/c1-24(2)17-22(27)26(16-20-7-5-13-28-20)14-18-9-11-25(12-10-18)15-19-6-3-4-8-21(19)23/h3-4,6,8,18,20H,5,7,9-17H2,1-2H3
• InChIKey: OEZOCFBMROSXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~1~-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N~2~,N~2~-dimethyl-N~1~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3983357
• LogD (pH = 7.4): 1.00514
• Log P: 2.0817332
• 摩尔折射率: 111.0411 cm^3
• 极化性: 42.939705 Å^3
• 极化表面积: 36.02 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: 1.6
• LOG S: -3.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8