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

• ChemBase编号: 591707
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N(C(=O)CNC(=O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-19-6-3-4-8-23(19)18-27-12-9-21(10-13-27)16-28(24(30)15-26-20(2)29)17-22-7-5-11-25-14-22/h3-8,11,14,21H,9-10,12-13,15-18H2,1-2H3,(H,26,29)
• InChIKey: VYFUMFXPFDAZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.052409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8208431
• LogD (pH = 7.4): -0.26532423
• Log P: 1.5438826
• 摩尔折射率: 119.4414 cm^3
• 极化性: 46.097633 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8