N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 673708
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-16-5-10-20(26-16)15-23(12-13-25-2)21(24)18-8-6-17(7-9-18)19-4-3-11-22-14-19/h5-10,19,22H,3-4,11-15H2,1-2H3
• InChIKey: XMWUJOCVXGZRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47219148
• LogD (pH = 7.4): 1.1846446
• Log P: 3.6904967
• 摩尔折射率: 107.8761 cm^3
• 极化性: 41.147045 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7