2-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-2-ol

• ChemBase编号: 506777
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCC(C(O)(C)C)CC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C17H27N3O4/c1-17(2,22)13-3-5-20(6-4-13)16(21)15-11-14(24-18-15)12-19-7-9-23-10-8-19/h11,13,22H,3-10,12H2,1-2H3
• InChIKey: IWXXLAIYOGQFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• 别名: 2-(1-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}piperidin-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.06444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030273007
• LogD (pH = 7.4): 0.13771999
• Log P: 0.14034344
• 摩尔折射率: 91.0938 cm^3
• 极化性: 34.53526 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.07
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4