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

• ChemBase编号: 655807
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C(=O)(CCN1OCCCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCN1CCCCO1
• InChI: InChI=1S/C22H34FN3O2/c1-24(22(27)11-16-26-12-4-5-17-28-26)18-19-8-13-25(14-9-19)15-10-20-6-2-3-7-21(20)23/h2-3,6-7,19H,4-5,8-18H2,1H3
• InChIKey: HEHSDDQJDCJVHW-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-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-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): -0.7056851
• LogD (pH = 7.4): 1.0377759
• Log P: 2.2076807
• 摩尔折射率: 110.734 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8