N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 414806
• 分子式: C15H24ClN3OS
• 平均质量: 329.88856
• 单一同位素质量: 329.13286108
• SMILES: s1c(c(nc1CCNC(=O)CCC1CN(CCC1)C)C)Cl
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H24ClN3OS/c1-11-15(16)21-14(18-11)7-8-17-13(20)6-5-12-4-3-9-19(2)10-12/h12H,3-10H2,1-2H3,(H,17,20)
• InChIKey: CKJBGMXUWXUXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.817894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2577142
• LogD (pH = 7.4): 0.29137623
• Log P: 1.9859934
• 摩尔折射率: 86.5916 cm^3
• 极化性: 34.092392 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6