N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide

• ChemBase编号: 336662
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C27H36N2O2/c1-22-8-5-6-11-25(22)20-28-15-13-24(14-16-28)19-29(21-26-12-7-17-31-26)27(30)18-23-9-3-2-4-10-23/h2-6,8-11,24,26H,7,12-21H2,1H3
• InChIKey: VQQZKPIBLGZVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-phenyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1028398
• LogD (pH = 7.4): 2.5870934
• Log P: 4.395294
• 摩尔折射率: 127.1588 cm^3
• 极化性: 49.46244 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8