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

• ChemBase编号: 445000
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CN(C(=O)C1(CCNCC1)Oc1cccnc1C)Cc1sccc1C
• InChI: InChI=1S/C19H25N3O2S/c1-14-6-12-25-17(14)13-22(3)18(23)19(7-10-20-11-8-19)24-16-5-4-9-21-15(16)2/h4-6,9,12,20H,7-8,10-11,13H2,1-3H3
• InChIKey: HRCJRXHVTZOZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6642765
• LogD (pH = 7.4): -0.31299543
• Log P: 1.8703463
• 摩尔折射率: 99.3959 cm^3
• 极化性: 38.618206 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5