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

• ChemBase编号: 750682
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(cc(o1)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1noc(c1)C
• InChI: InChI=1S/C16H27N3O2/c1-13-11-16(17-21-13)12-18-5-3-15(4-6-18)14(2)19-7-9-20-10-8-19/h11,14-15H,3-10,12H2,1-2H3
• InChIKey: LXFOKBXGURQZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1590536
• LogD (pH = 7.4): -0.0010920174
• Log P: 1.2457026
• 摩尔折射率: 84.4326 cm^3
• 极化性: 32.459328 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: 0.08
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4