4-({1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 439940
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CN3CCOCC3)CCC2)noc(c1)COc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O4/c25-21(20-13-19(28-22-20)16-27-18-6-2-1-3-7-18)24-8-4-5-17(15-24)14-23-9-11-26-12-10-23/h1-3,6-7,13,17H,4-5,8-12,14-16H2
• InChIKey: BFLPZFQSEIWJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-[(1-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.025455559
• LogD (pH = 7.4): 1.5673153
• Log P: 1.8189001
• 摩尔折射率: 106.1979 cm^3
• 极化性: 40.464436 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.21
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6