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

• ChemBase编号: 339820
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: o1c(nnc1NC1CCN(Cc2cc(O)ccc2)CC1)C1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c22-15-3-1-2-12(10-15)11-21-8-6-14(7-9-21)18-17-20-19-16(23-17)13-4-5-13/h1-3,10,13-14,22H,4-9,11H2,(H,18,20)
• InChIKey: DVSAIOANIVVULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4222355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7157248
• LogD (pH = 7.4): 0.98335415
• Log P: 1.2969129
• 摩尔折射率: 90.5352 cm^3
• 极化性: 33.34582 Å^3
• 极化表面积: 74.42 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.82
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 5