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

• ChemBase编号: 452471
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCc1nccnc1
• Canonical SMILES: CN(C(=O)CCc1nccnc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-19-6-3-4-8-21(19)11-15-27-14-5-7-20(18-27)17-26(2)23(28)10-9-22-16-24-12-13-25-22/h3-4,6,8,12-13,16,20H,5,7,9-11,14-15,17-18H2,1-2H3
• InChIKey: GHOXHYLFUBRPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyrazin-2-yl)propanamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}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): -1.1549807
• LogD (pH = 7.4): 0.23345421
• Log P: 2.1900628
• 摩尔折射率: 113.4237 cm^3
• 极化性: 43.930496 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: 1.89
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8