4-[4-(2-methoxyethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 744584
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(N1CCC(CC1)CCOC)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: COCCC1CCN(CC1)C(=O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C21H28N2O2S/c1-16-10-14-26-20(16)15-22-19-5-3-18(4-6-19)21(24)23-11-7-17(8-12-23)9-13-25-2/h3-6,10,14,17,22H,7-9,11-13,15H2,1-2H3
• InChIKey: NAJLQGYFNMMYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 4-[4-(2-methoxyethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: (4-{[4-(2-methoxyethyl)piperidin-1-yl]carbonyl}phenyl)[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 18.829489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6827624
• LogD (pH = 7.4): 3.6831887
• Log P: 3.683194
• 摩尔折射率: 109.6388 cm^3
• 极化性: 40.83673 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7