1-(3-cyclopentylpropyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 863022
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC1CCCC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CCCC1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H32N2O2/c26-23(18-21-17-22(24-27-21)20-10-2-1-3-11-20)12-15-25(16-13-23)14-6-9-19-7-4-5-8-19/h1-3,10-11,17,19,26H,4-9,12-16,18H2
• InChIKey: BEHISQOMQMJIAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8511292
• LogD (pH = 7.4): 2.4761217
• Log P: 4.014951
• 摩尔折射率: 109.5867 cm^3
• 极化性: 43.68363 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.46
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7