N,N-dimethyl-3-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide

• ChemBase编号: 673481
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c(onc1CN1CCN(CC1)C)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C16H28N6O2/c1-19(2)16(23)22-6-4-5-13(11-22)15-17-14(18-24-15)12-21-9-7-20(3)8-10-21/h13H,4-12H2,1-3H3
• InChIKey: IKVUXMYHMULISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{3-[(4-methyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8176128
• LogD (pH = 7.4): -0.12410064
• Log P: 0.31522873
• 摩尔折射率: 93.5319 cm^3
• 极化性: 35.19416 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.9
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3