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

• ChemBase编号: 766758
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-14-17(24-19(20-2)21-14)18(23)22-13-7-6-10-16(22)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3,(H,20,21)
• InChIKey: SGIBPFLHNDNZLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7185166
• LogD (pH = 7.4): 3.7187026
• Log P: 3.718705
• 摩尔折射率: 99.9617 cm^3
• 极化性: 37.440544 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5