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

• ChemBase编号: 449027
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C(=O)(CCN1OCCCC1)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C22H34FN3O2/c1-24(22(27)11-15-26-13-2-3-16-28-26)17-20-5-4-12-25(18-20)14-10-19-6-8-21(23)9-7-19/h6-9,20H,2-5,10-18H2,1H3
• InChIKey: ZGSKJBZSUAMUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96169746
• LogD (pH = 7.4): 0.6236826
• Log P: 2.2492373
• 摩尔折射率: 110.6352 cm^3
• 极化性: 42.866203 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.14
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8