3-(1-methylpiperidin-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase编号: 852903
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(snn1)CNC(=O)CCC1CN(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)15-13(21-18-17-15)9-16-14(20)7-6-12-5-4-8-19(3)10-12/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: HIFJDXIPXZRLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.118548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0320013
• LogD (pH = 7.4): 0.5170631
• Log P: 2.21168
• 摩尔折射率: 86.6756 cm^3
• 极化性: 33.133453 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.88
• LOG S: -3.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6