1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 368641
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1c(noc1C)CN1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C17H31N5O/c1-15-18-16(19-23-15)12-20-8-10-22(11-9-20)14-17(2,3)13-21-6-4-5-7-21/h4-14H2,1-3H3
• InChIKey: DZHJJOGFBMAWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7557275
• LogD (pH = 7.4): -0.90439254
• Log P: 1.6966394
• 摩尔折射率: 94.4031 cm^3
• 极化性: 36.10077 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.55
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6