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

• ChemBase编号: 754122
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N(C(=O)CCN1OCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C26H36N4O2/c1-22-6-2-3-8-25(22)21-28-14-9-23(10-15-28)19-29(20-24-7-4-12-27-18-24)26(31)11-16-30-13-5-17-32-30/h2-4,6-8,12,18,23H,5,9-11,13-17,19-21H2,1H3
• InChIKey: DXLGQZRAZYVYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0857109
• LogD (pH = 7.4): 0.46996465
• Log P: 2.279177
• 摩尔折射率: 128.6149 cm^3
• 极化性: 50.069164 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.14
• LOG S: -1.12
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9