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

• ChemBase编号: 695825
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C(=O)(CCN1CCOCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCN1CCOCC1
• InChI: InChI=1S/C22H34FN3O2/c1-24(22(27)9-13-26-14-16-28-17-15-26)18-19-6-10-25(11-7-19)12-8-20-4-2-3-5-21(20)23/h2-5,19H,6-18H2,1H3
• InChIKey: ABSXCKLBJKDHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.677431
• LogD (pH = 7.4): 0.5743628
• Log P: 1.9703177
• 摩尔折射率: 111.3153 cm^3
• 极化性: 42.86794 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: 2.66
• LOG S: -1.14
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8