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

• ChemBase编号: 763822
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(scc1C)CCCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCc1scc(n1)C
• InChI: InChI=1S/C16H27N3OS/c1-13-12-21-16(18-13)6-3-9-17-15(20)8-7-14-5-4-10-19(2)11-14/h12,14H,3-11H2,1-2H3,(H,17,20)
• InChIKey: RHXPWPBVECFQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7393739
• LogD (pH = 7.4): -0.19000676
• Log P: 1.5046139
• 摩尔折射率: 87.3819 cm^3
• 极化性: 33.96617 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: 2.05
• LOG S: -3.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7