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

• ChemBase编号: 504998
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(C2CC2)ocn1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ncoc1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-18(9-6-15-4-2-1-3-5-15)16-10-12-23(13-11-16)21(25)19-20(17-7-8-17)26-14-22-19/h1-5,14,16-18,24H,6-13H2
• InChIKey: GTRSJAHSOKTYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.518441
• LogD (pH = 7.4): 2.518441
• Log P: 2.518441
• 摩尔折射率: 99.7914 cm^3
• 极化性: 38.017113 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6