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

• ChemBase编号: 856359
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O2S/c1-12-16(25-18(20-2)21-12)17(23)22-9-3-4-13(10-22)11-24-15-7-5-14(19)6-8-15/h5-8,13H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: KTNSJLVXLLTOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6477497
• LogD (pH = 7.4): 2.647937
• Log P: 2.6479394
• 摩尔折射率: 97.1007 cm^3
• 极化性: 36.012455 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5