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

• ChemBase编号: 322436
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(OC3CCCC3)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)OC1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C27H32N2O3/c30-27(19-25-18-26(28-32-25)22-6-2-1-3-7-22)14-16-29(17-15-27)20-21-10-12-24(13-11-21)31-23-8-4-5-9-23/h1-3,6-7,10-13,18,23,30H,4-5,8-9,14-17,19-20H2
• InChIKey: KEWFXLDSCYSBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.035873
• LogD (pH = 7.4): 3.793852
• Log P: 4.4555564
• 摩尔折射率: 126.6527 cm^3
• 极化性: 50.26275 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.09
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7