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

• ChemBase编号: 490032
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: n1c(cc(o1)CC1(CCN(CC2CCCC2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CC1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c24-21(10-12-23(13-11-21)16-17-6-4-5-7-17)15-19-14-20(22-25-19)18-8-2-1-3-9-18/h1-3,8-9,14,17,24H,4-7,10-13,15-16H2
• InChIKey: IFJQQDPXQXNARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15452947
• LogD (pH = 7.4): 1.2034863
• Log P: 3.2037675
• 摩尔折射率: 100.3077 cm^3
• 极化性: 39.992554 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.64
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5