N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 323681
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: s1c(nnc1CCNC(=O)C1CN(Cc2occc2)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H21N5O2S/c16-15-19-18-13(23-15)5-6-17-14(21)11-3-1-7-20(9-11)10-12-4-2-8-22-12/h2,4,8,11H,1,3,5-7,9-10H2,(H2,16,19)(H,17,21)
• InChIKey: YDBWLIPOZMEAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.659372
• LogD (pH = 7.4): -0.92551196
• Log P: 0.28566322
• 摩尔折射率: 90.0823 cm^3
• 极化性: 33.484253 Å^3
• 极化表面积: 97.28 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.96
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6