N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 547805
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(csc1C)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-4-6-16(7-5-13)24-19(8-10-20-11-9-19)18(23)21-14(2)17-12-25-15(3)22-17/h4-7,12,14,20H,8-11H2,1-3H3,(H,21,23)
• InChIKey: DJMFYFWCONYECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.703007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93582565
• LogD (pH = 7.4): 0.07581867
• Log P: 2.2521849
• 摩尔折射率: 98.7955 cm^3
• 极化性: 38.637753 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5