N-[(3-methoxyphenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 322336
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H28N4O3/c1-16-12-24-20(14-23-16)22(28)26-10-4-6-17(15-26)8-9-21(27)25-13-18-5-3-7-19(11-18)29-2/h3,5,7,11-12,14,17H,4,6,8-10,13,15H2,1-2H3,(H,25,27)
• InChIKey: RCHJIYQEVGZNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(5-methylpyrazin-2-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.054102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1208822
• LogD (pH = 7.4): 1.1208837
• Log P: 1.1208837
• 摩尔折射率: 110.1112 cm^3
• 极化性: 42.31612 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.86
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7