4-(4-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 760489
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(C(=O)NCc2c(ccs2)C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1sccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-14-3-5-16(6-4-14)23-19(8-10-20-11-9-19)18(22)21-13-17-15(2)7-12-24-17/h3-7,12,20H,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: VSZIQVNDGBGZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.636284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.059234638
• LogD (pH = 7.4): 1.0700021
• Log P: 3.246394
• 摩尔折射率: 97.1058 cm^3
• 极化性: 37.665897 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.81
• LOG S: -4.11
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5