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

• ChemBase编号: 546039
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CCc1nccnc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C23H32N4O2/c1-26(23(28)10-7-21-16-24-12-13-25-21)17-20-4-3-14-27(18-20)15-11-19-5-8-22(29-2)9-6-19/h5-6,8-9,12-13,16,20H,3-4,7,10-11,14-15,17-18H2,1-2H3
• InChIKey: AJWIECVXCOLDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-({1-[2-(4-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): -1.7451347
• LogD (pH = 7.4): -0.22103678
• Log P: 1.51897
• 摩尔折射率: 114.8457 cm^3
• 极化性: 44.673435 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: -2.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8