N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-cyclohexylpiperidine-3-carboxamide

• ChemBase编号: 690366
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(sc(nn1)N)C(NC(=O)C1CN(C2CCCCC2)CCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C17H29N5OS/c1-17(2,15-20-21-16(18)24-15)19-14(23)12-7-6-10-22(11-12)13-8-4-3-5-9-13/h12-13H,3-11H2,1-2H3,(H2,18,21)(H,19,23)
• InChIKey: ASIBSVVXVCHKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-cyclohexylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-cyclohexylpiperidine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-cyclohexylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.702416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3993099
• LogD (pH = 7.4): -0.52718145
• Log P: 2.0647314
• 摩尔折射率: 98.6008 cm^3
• 极化性: 37.29765 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4