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

• ChemBase编号: 677683
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-5-7-15(8-6-13)23-11-14-4-3-9-21(10-14)17(22)16-12-24-18(19-2)20-16/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: JBJJGNUZZHMWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1406918
• LogD (pH = 7.4): 3.1406994
• Log P: 3.1406996
• 摩尔折射率: 97.1779 cm^3
• 极化性: 36.296276 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: 1.78
• LOG S: -3.24
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5