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

• ChemBase编号: 376672
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-4-6-17(7-5-14)25-20(9-12-21-13-10-20)19(24)22-11-8-18-23-15(2)16(3)26-18/h4-7,21H,8-13H2,1-3H3,(H,22,24)
• InChIKey: NYKLJJDTLVZCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.008053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62203526
• LogD (pH = 7.4): 0.38988253
• Log P: 2.5662942
• 摩尔折射率: 104.0573 cm^3
• 极化性: 40.397694 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6