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

• ChemBase编号: 558168
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)N2CC(CN3CCOCC3)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O5/c1-27-18-5-2-6-19(12-18)29-16-20-13-21(23-30-20)22(26)25-7-3-4-17(15-25)14-24-8-10-28-11-9-24/h2,5-6,12-13,17H,3-4,7-11,14-16H2,1H3
• InChIKey: TVFXGXSXVRUMPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13221571
• LogD (pH = 7.4): 1.409644
• Log P: 1.6612288
• 摩尔折射率: 112.6611 cm^3
• 极化性: 43.00176 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.98
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6