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

• ChemBase编号: 821179
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CN1CCCCC1=O
• InChI: InChI=1S/C27H36N4O2/c1-22-7-2-3-9-25(22)20-29-15-11-23(12-16-29)18-31(19-24-8-6-13-28-17-24)27(33)21-30-14-5-4-10-26(30)32/h2-3,6-9,13,17,23H,4-5,10-12,14-16,18-21H2,1H3
• InChIKey: FGMDACPIXDXYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.428663
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9255974
• LogD (pH = 7.4): 0.62992007
• Log P: 2.4391303
• 摩尔折射率: 131.8344 cm^3
• 极化性: 50.895714 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 3.19
• LOG S: -2.23
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8