N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 705157
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCCNC(=O)CCC1CN(CCC1)C)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H29N3OS/c1-13-14(2)22-17(19-13)7-4-10-18-16(21)9-8-15-6-5-11-20(3)12-15/h15H,4-12H2,1-3H3,(H,18,21)
• InChIKey: NNYMHSFHEQQTLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0944431
• LogD (pH = 7.4): 0.45584232
• Log P: 2.1504748
• 摩尔折射率: 92.4382 cm^3
• 极化性: 35.726154 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7