5-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 597063
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c26-22-6-2-1-4-20(22)16-28-11-9-18(10-12-28)15-29(17-21-5-3-13-31-21)25(30)23-14-24(32-27-23)19-7-8-19/h1-2,4,6,14,18-19,21H,3,5,7-13,15-17H2
• InChIKey: ZCPWJGMZOXQEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9283799
• LogD (pH = 7.4): 2.6949644
• Log P: 3.4181356
• 摩尔折射率: 121.6957 cm^3
• 极化性: 46.01089 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8