N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 625339
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1sc(nn1)N)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H27N5O2S/c18-17-21-20-14(25-17)8-9-19-16(24)13-6-7-15(23)22(11-13)10-12-4-2-1-3-5-12/h12-13H,1-11H2,(H2,18,21)(H,19,24)
• InChIKey: CYXRFCYBLGTGAS-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-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.139553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6633225
• LogD (pH = 7.4): 0.66332644
• Log P: 0.66332656
• 摩尔折射率: 98.4493 cm^3
• 极化性: 37.03165 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.79
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6