N3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 601753
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)N(C)C)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-22(2)18(25)23-10-6-9-14(12-23)17(24)19-11-15-20-16(21-26-15)13-7-4-3-5-8-13/h13-14H,3-12H2,1-2H3,(H,19,24)
• InChIKey: NNJPGCMDJDPVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.796333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5412915
• LogD (pH = 7.4): 1.54129
• Log P: 1.5412917
• 摩尔折射率: 98.0585 cm^3
• 极化性: 36.99354 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4