[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 330207
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C25H26N2O3/c28-24(22-23(18-11-12-18)30-17-26-22)27-15-13-21(14-16-27)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,29H,11-16H2
• InChIKey: YIEIMUVVNLDWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2947333
• LogD (pH = 7.4): 3.2947326
• Log P: 3.2947333
• 摩尔折射率: 115.1386 cm^3
• 极化性: 43.98347 Å^3
• 极化表面积: 66.57 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: 2.71
• LOG S: -4.45
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5