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

• ChemBase编号: 758130
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(onc1CC1CCN(c2nc(ccn2)C)CC1)C1CC1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H21N5O/c1-11-4-7-17-16(18-11)21-8-5-12(6-9-21)10-14-19-15(22-20-14)13-2-3-13/h4,7,12-13H,2-3,5-6,8-10H2,1H3
• InChIKey: MZLPPSGMFPBCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6768775
• LogD (pH = 7.4): 2.6947215
• Log P: 2.694954
• 摩尔折射率: 85.1401 cm^3
• 极化性: 31.129591 Å^3
• 极化表面积: 67.94 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: 1.82
• LOG S: -2.94
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4