N-ethyl-4-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 792892
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H27N3OS/c1-3-21-20-22-15(2)18(25-20)19(24)23-13-7-10-17(14-23)12-11-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,21,22)
• InChIKey: VRTBBAPRIYQKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9457746
• LogD (pH = 7.4): 3.9459546
• Log P: 3.945957
• 摩尔折射率: 104.8401 cm^3
• 极化性: 39.20569 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6