dimethyl({[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methyl})amine

• ChemBase编号: 727078
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(oc(nn1)CCC)N1CCC(CN(C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)CN(C)C
• InChI: InChI=1S/C13H24N4O/c1-4-5-12-14-15-13(18-12)17-8-6-11(7-9-17)10-16(2)3/h11H,4-10H2,1-3H3
• InChIKey: VHWFCFPADSPMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methyl})amine
• IUPAC传统名: dimethyl({[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methyl})amine
• 别名: N,N-dimethyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.956045
• LogD (pH = 7.4): -1.0348375
• Log P: 1.5025555
• 摩尔折射率: 74.8232 cm^3
• 极化性: 27.55618 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -0.88
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5