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

• ChemBase编号: 540599
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(c1ocnc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cnco1)C1CCCC1
• InChI: InChI=1S/C24H33N3O2/c1-19-6-2-3-7-21(19)12-15-26-13-10-20(11-14-26)17-27(22-8-4-5-9-22)24(28)23-16-25-18-29-23/h2-3,6-7,16,18,20,22H,4-5,8-15,17H2,1H3
• InChIKey: DGSNKTJCNLBTGG-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)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18212189
• LogD (pH = 7.4): 1.6210291
• Log P: 3.5017953
• 摩尔折射率: 116.6078 cm^3
• 极化性: 44.438446 Å^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.74