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

• ChemBase编号: 480884
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-6-4-5-7-15(12)23-14-8-10-21(11-9-14)17(22)16-13(2)20-18(19-3)24-16/h4-7,14H,8-11H2,1-3H3,(H,19,20)
• InChIKey: DUSJMKSWEPWLJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5163116
• LogD (pH = 7.4): 2.516499
• Log P: 2.5165014
• 摩尔折射率: 97.2063 cm^3
• 极化性: 36.220024 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4