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

• ChemBase编号: 389138
• 分子式: C23H36FN3O3
• 平均质量: 421.5486432
• 单一同位素质量: 421.27407025
• SMILES: C(=O)(CCN1OCCCC1)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H36FN3O3/c1-29-17-15-26(23(28)10-14-27-11-4-5-16-30-27)18-20-8-12-25(13-9-20)19-21-6-2-3-7-22(21)24/h2-3,6-7,20H,4-5,8-19H2,1H3
• InChIKey: ZDQAXCMVTINJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61833483
• LogD (pH = 7.4): 1.1488649
• Log P: 1.872044
• 摩尔折射率: 117.0225 cm^3
• 极化性: 45.48387 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -1.08
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9