1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 504568
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc3c(OCCO3)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c27-24(16-20-15-21(25-30-20)19-4-2-1-3-5-19)8-10-26(11-9-24)17-18-6-7-22-23(14-18)29-13-12-28-22/h1-7,14-15,27H,8-13,16-17H2
• InChIKey: IULOTDNHUQHDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64817584
• LogD (pH = 7.4): 2.3352656
• Log P: 2.7716584
• 摩尔折射率: 114.7337 cm^3
• 极化性: 45.390697 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5