3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 629719
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N(C(=O)CCNC(=O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)NCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N4O2/c1-20-6-3-4-8-24(20)19-28-14-10-22(11-15-28)17-29(18-23-7-5-12-26-16-23)25(31)9-13-27-21(2)30/h3-8,12,16,22H,9-11,13-15,17-19H2,1-2H3,(H,27,30)
• InChIKey: GMJJYUGFMVDRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N~3~-acetyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(3-pyridinylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.63216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5838332
• LogD (pH = 7.4): -0.028314874
• Log P: 1.7808954
• 摩尔折射率: 124.1408 cm^3
• 极化性: 47.94068 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9