N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 422640
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C24H32N4O4/c1-31-21-8-6-19(22(14-21)32-2)15-27-23(29)9-5-18-4-3-13-28(17-18)24(30)10-7-20-16-25-11-12-26-20/h6,8,11-12,14,16,18H,3-5,7,9-10,13,15,17H2,1-2H3,(H,27,29)
• InChIKey: ALXIHBMICSLFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.321849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7446372
• LogD (pH = 7.4): 0.7446419
• Log P: 0.74464196
• 摩尔折射率: 120.5835 cm^3
• 极化性: 46.96382 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.84
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8