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

• ChemBase编号: 442990
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCc1nccnc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C23H32N4O2/c1-26(23(28)10-9-21-16-24-12-13-25-21)17-19-6-5-14-27(18-19)15-11-20-7-3-4-8-22(20)29-2/h3-4,7-8,12-13,16,19H,5-6,9-11,14-15,17-18H2,1-2H3
• InChIKey: COVHKFPDMQLSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6520119
• LogD (pH = 7.4): -0.032685693
• Log P: 1.51897
• 摩尔折射率: 114.8457 cm^3
• 极化性: 44.67496 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8