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

• ChemBase编号: 467143
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H29N3O4/c1-13(20-8-10-24-11-9-20)15-4-6-21(7-5-15)18(22)17-16(12-23-3)14(2)25-19-17/h13,15H,4-12H2,1-3H3
• InChIKey: WFQBQUGJAGAREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.810074
• LogD (pH = 7.4): -0.036664195
• Log P: 0.7824535
• 摩尔折射率: 96.479 cm^3
• 极化性: 36.360313 Å^3
• 极化表面积: 68.04 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: 0
• Log P: -0.94
• LOG S: -2.27
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5