N-ethyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine

• ChemBase编号: 513328
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3OS/c1-4-20-18-21-14(2)16(24-18)17(23)22-12-8-11-19(3,13-22)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,20,21)
• InChIKey: BIXGVBKDAKQOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4346383
• LogD (pH = 7.4): 3.4348183
• Log P: 3.4348204
• 摩尔折射率: 100.0362 cm^3
• 极化性: 37.43949 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4