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

• ChemBase编号: 702707
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCc1nccnc1
• Canonical SMILES: CN(C(=O)CCc1nccnc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)7-6-20-16-24-11-12-25-20)17-18-8-13-27(14-9-18)15-10-19-4-2-3-5-21(19)23/h2-5,11-12,16,18H,6-10,13-15,17H2,1H3
• InChIKey: QSRKYTUIGWKIFJ-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1348135
• LogD (pH = 7.4): 0.6078913
• Log P: 1.7777865
• 摩尔折射率: 108.6977 cm^3
• 极化性: 41.80977 Å^3
• 极化表面积: 49.33 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: 1.59
• LOG S: -3.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8