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

• ChemBase编号: 860275
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: n1c(cc(o1)CC1(CCN(CC2CCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CC1CCCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-22(11-13-24(14-12-22)17-18-7-3-1-4-8-18)16-20-15-21(23-26-20)19-9-5-2-6-10-19/h2,5-6,9-10,15,18,25H,1,3-4,7-8,11-14,16-17H2
• InChIKey: SEPRLPKEZXWUGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27457243
• LogD (pH = 7.4): 1.5926896
• Log P: 3.6483362
• 摩尔折射率: 104.9087 cm^3
• 极化性: 41.838028 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: 3.71
• LOG S: -4.95
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5