1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(2-fluorophenoxy)piperidine

• ChemBase编号: 836148
• 分子式: C23H23FN2O5
• 平均质量: 426.4375232
• 单一同位素质量: 426.15910007
• SMILES: C1(C(=O)N2CCC(Oc3c(F)cccc3)CC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C23H23FN2O5/c24-18-3-1-2-4-19(18)30-17-7-9-26(10-8-17)23(27)22-13-16(25-31-22)11-15-5-6-20-21(12-15)29-14-28-20/h1-6,12,17,22H,7-11,13-14H2
• InChIKey: GBPTVUAWXPEOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(2-fluorophenoxy)piperidine
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(2-fluorophenoxy)piperidine
• 别名: 1-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-(2-fluorophenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 15.379404
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0134552
• LogD (pH = 7.4): 3.0148795
• Log P: 3.0148976
• 摩尔折射率: 108.774 cm^3
• 极化性: 42.38208 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.25
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5