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

• ChemBase编号: 315606
• 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(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C22H34FN3O2/c1-24(22(27)11-16-26-12-2-3-17-28-26)18-20-9-14-25(15-10-20)13-8-19-4-6-21(23)7-5-19/h4-7,20H,2-3,8-18H2,1H3
• InChIKey: WCKASUVLCJBJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9655735
• LogD (pH = 7.4): 0.6532912
• Log P: 2.2076807
• 摩尔折射率: 110.734 cm^3
• 极化性: 42.866203 Å^3

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.13