1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 488798
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C20H32N4O3/c25-17-6-11-23(12-7-17)15-18-13-19(21-27-18)20(26)24-10-2-1-5-16(24)14-22-8-3-4-9-22/h13,16-17,25H,1-12,14-15H2
• InChIKey: QQPWRXVVPHIYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8383923
• LogD (pH = 7.4): -0.8672332
• Log P: 0.53566664
• 摩尔折射率: 105.5166 cm^3
• 极化性: 40.125767 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.91
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5