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

• ChemBase编号: 623671
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2nccnc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCc1cnccn1
• InChI: InChI=1S/C20H25FN4O/c1-24(20(26)9-8-17-13-22-10-11-23-17)18-6-4-12-25(15-18)14-16-5-2-3-7-19(16)21/h2-3,5,7,10-11,13,18H,4,6,8-9,12,14-15H2,1H3
• InChIKey: QPNGAOJVOGYWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-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): -0.48316896
• LogD (pH = 7.4): 1.1446698
• Log P: 1.4859275
• 摩尔折射率: 98.9039 cm^3
• 极化性: 38.202785 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.01
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6