1-{3-[({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 646393
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1C(C)C)c1cnc(NCC2CN(C(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)N1CCCC(C1)CNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)17-21-18(25-22-17)15-6-7-16(20-10-15)19-9-14-5-4-8-23(11-14)13(3)24/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: IQENWGZFIQRZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-({[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)piperidin-1-yl]ethanone
• 别名: N-[(1-acetyl-3-piperidinyl)methyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1886866
• LogD (pH = 7.4): 2.3108575
• Log P: 2.3126736
• 摩尔折射率: 108.3934 cm^3
• 极化性: 36.626583 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4