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

• ChemBase编号: 500979
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)N(C)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-22(2)18(25)23-11-5-8-14(12-23)16(24)19-10-9-15-20-17(26-21-15)13-6-3-4-7-13/h13-14H,3-12H2,1-2H3,(H,19,24)
• InChIKey: BEUICSUKOGSIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.249823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3118327
• LogD (pH = 7.4): 1.3118329
• Log P: 1.3118329
• 摩尔折射率: 98.1569 cm^3
• 极化性: 36.994728 Å^3
• 极化表面积: 91.57 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: 0.82
• LOG S: -2.55
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5