N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 407087
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H39N3O2/c1-3-8-25-19-26(28-32-25)27(31)30(24-11-6-7-12-24)20-22-13-16-29(17-14-22)18-15-23-10-5-4-9-21(23)2/h4-5,9-10,19,22,24H,3,6-8,11-18,20H2,1-2H3
• InChIKey: QQTBUPPKFGVABG-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)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2372775
• LogD (pH = 7.4): 3.6761847
• Log P: 5.5569506
• 摩尔折射率: 131.3656 cm^3
• 极化性: 49.89259 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7