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

• ChemBase编号: 349787
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nnc(o1)CN1C(CN2CCOCC2)CCCC1)C1CC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H26N4O2/c1-2-6-20(12-15-17-18-16(22-15)13-4-5-13)14(3-1)11-19-7-9-21-10-8-19/h13-14H,1-12H2
• InChIKey: HUOFSYOGICEVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4315578
• LogD (pH = 7.4): 0.21849677
• Log P: 0.582387
• 摩尔折射率: 85.599 cm^3
• 极化性: 32.71337 Å^3
• 极化表面积: 54.63 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: 0.51
• LOG S: -0.86
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5