1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 325222
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O3/c21-16(14-15(13-4-5-13)23-12-18-14)20-9-3-6-17(22,11-20)10-19-7-1-2-8-19/h12-13,22H,1-11H2
• InChIKey: ZVBGVJQDJIGCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9453356
• LogD (pH = 7.4): -1.459358
• Log P: 0.34598383
• 摩尔折射率: 86.5635 cm^3
• 极化性: 33.016567 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.75
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4