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

• ChemBase编号: 472046
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(noc1CN1CCC(N2CCCC2)CC1)c1ncccc1
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-2-8-18-15(5-1)17-19-16(23-20-17)13-21-11-6-14(7-12-21)22-9-3-4-10-22/h1-2,5,8,14H,3-4,6-7,9-13H2
• InChIKey: JCHXLEFYTFMRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.085647
• LogD (pH = 7.4): -0.95620584
• Log P: 1.8099253
• 摩尔折射率: 100.4181 cm^3
• 极化性: 34.838917 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.88
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4