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

• ChemBase编号: 649323
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: s1c(nnc1CCCNC(=O)C1CN(C2CCCCC2)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C17H29N5OS/c18-17-21-20-15(24-17)9-4-10-19-16(23)13-6-5-11-22(12-13)14-7-2-1-3-8-14/h13-14H,1-12H2,(H2,18,21)(H,19,23)
• InChIKey: KTTXYMLMMSZQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8946126
• LogD (pH = 7.4): -1.2749596
• Log P: 1.5888752
• 摩尔折射率: 98.848 cm^3
• 极化性: 37.297108 Å^3
• 极化表面积: 84.14 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: 1.65
• LOG S: -3.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6