4-[(2-methylpyridin-3-yl)oxy]-N-[2-(3-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 668143
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(C(=O)NCCc2c(ccs2)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCCc1sccc1C
• InChI: InChI=1S/C19H25N3O2S/c1-14-6-13-25-17(14)5-10-22-18(23)19(7-11-20-12-8-19)24-16-4-3-9-21-15(16)2/h3-4,6,9,13,20H,5,7-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: SFOYDTPTMDRXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5993054
• LogD (pH = 7.4): -0.24802154
• Log P: 1.9353315
• 摩尔折射率: 99.3646 cm^3
• 极化性: 38.618595 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: 2.03
• LOG S: -3.55
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6