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

• ChemBase编号: 530552
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1nc(sc1CCNC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H26N4OS/c1-3-8-19-9-5-13(6-10-19)11-14(20)16-7-4-15-18-17-12(2)21-15/h13H,3-11H2,1-2H3,(H,16,20)
• InChIKey: IAAHPGTWBWUVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.387932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6598237
• LogD (pH = 7.4): -1.2617273
• Log P: 0.6807085
• 摩尔折射率: 87.3475 cm^3
• 极化性: 33.122066 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7