N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxo-2-phenylacetamide

• ChemBase编号: 641220
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C28H36N2O2/c1-22-9-5-6-10-24(22)17-20-29-18-15-23(16-19-29)21-30(26-13-7-8-14-26)28(32)27(31)25-11-3-2-4-12-25/h2-6,9-12,23,26H,7-8,13-21H2,1H3
• InChIKey: QVTLVGJNOZLKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxo-2-phenylacetamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxo-2-phenylacetamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-oxo-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5547478
• LogD (pH = 7.4): 4.288668
• Log P: 5.4995613
• 摩尔折射率: 130.9624 cm^3
• 极化性: 50.5822 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8