N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 349864
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: c1(CN(C(=O)C2CCN(CC2)C2CCOCC2)CCCC)c(ccs1)C
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)C1CCOCC1)Cc1sccc1C
• InChI: InChI=1S/C21H34N2O2S/c1-3-4-10-23(16-20-17(2)9-15-26-20)21(24)18-5-11-22(12-6-18)19-7-13-25-14-8-19/h9,15,18-19H,3-8,10-14,16H2,1-2H3
• InChIKey: BCONYTHBOPICND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-butyl-N-[(3-methyl-2-thienyl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06472944
• LogD (pH = 7.4): 1.155849
• Log P: 3.3395507
• 摩尔折射率: 108.8784 cm^3
• 极化性: 42.16911 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7