N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 566084
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: s1c(nnc1CCNC(=O)CN1CCC(CC1)c1ccccc1)N
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H23N5OS/c18-17-21-20-16(24-17)6-9-19-15(23)12-22-10-7-14(8-11-22)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,18,21)(H,19,23)
• InChIKey: HERXBQLTWRIOPP-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]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.123682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.047287
• LogD (pH = 7.4): 0.6204236
• Log P: 1.0210979
• 摩尔折射率: 97.7211 cm^3
• 极化性: 36.484257 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: 1.72
• LOG S: -3.19
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6