4-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 473573
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1CCC)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-2-4-14-17-15(23-18-14)12-19-6-3-5-13(11-19)16(21)20-7-9-22-10-8-20/h13H,2-12H2,1H3
• InChIKey: VCGFAYDSLDFXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}morpholine
• 别名: 4-({1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56673056
• LogD (pH = 7.4): 0.8790992
• Log P: 1.0638226
• 摩尔折射率: 87.3141 cm^3
• 极化性: 33.161842 Å^3
• 极化表面积: 71.7 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: 0.99
• LOG S: 0.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3