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

• ChemBase编号: 476942
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1nccnc1
• Canonical SMILES: CN(C(=O)CCc1nccnc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)9-8-20-15-24-11-12-25-20)16-18-5-4-13-27(17-18)14-10-19-6-2-3-7-21(19)23/h2-3,6-7,11-12,15,18H,4-5,8-10,13-14,16-17H2,1H3
• InChIKey: YCNXCUCEARLRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-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): -1.1697172
• LogD (pH = 7.4): 0.5497898
• Log P: 1.8193432
• 摩尔折射率: 108.5989 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: -3.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8