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

• ChemBase编号: 635949
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1C1CC1)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H25N3O2/c23-17-10-5-14(6-11-17)4-9-16-3-1-2-12-22(16)13-18-20-19(24-21-18)15-7-8-15/h5-6,10-11,15-16,23H,1-4,7-9,12-13H2
• InChIKey: XMEDGPSKJBRUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.300555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.587529
• LogD (pH = 7.4): 3.9646304
• Log P: 4.116153
• 摩尔折射率: 94.3291 cm^3
• 极化性: 35.803116 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6