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

• ChemBase编号: 608479
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(noc(c1)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H30FN3O3/c1-17-13-22(25-30-17)23(28)27(16-20-6-4-12-29-20)14-18-8-10-26(11-9-18)15-19-5-2-3-7-21(19)24/h2-3,5,7,13,18,20H,4,6,8-12,14-16H2,1H3
• InChIKey: RQHOMEPZCOTIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-5-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): 0.5046106
• LogD (pH = 7.4): 2.2711952
• Log P: 2.9943662
• 摩尔折射率: 114.5023 cm^3
• 极化性: 43.06167 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7