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

• ChemBase编号: 576976
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1noc(c1)C1CC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H33FN4O2/c1-27(2)12-13-29(24(30)22-14-23(31-26-22)19-9-10-19)16-18-6-5-11-28(15-18)17-20-7-3-4-8-21(20)25/h3-4,7-8,14,18-19H,5-6,9-13,15-17H2,1-2H3
• InChIKey: HGUVUCWSROMICF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.204613
• LogD (pH = 7.4): 1.3073295
• Log P: 3.0597477
• 摩尔折射率: 121.3613 cm^3
• 极化性: 45.71007 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.82
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8