5-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 753482
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(c1sc(cc1)COC)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-21-11-7-16(8-12-21)22(13-15-5-9-20-10-6-15)19(23)18-4-3-17(25-18)14-24-2/h3-6,9-10,16H,7-8,11-14H2,1-2H3
• InChIKey: LZHHUYUGYIFBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1488118
• LogD (pH = 7.4): 0.72027403
• Log P: 1.7259426
• 摩尔折射率: 101.0777 cm^3
• 极化性: 38.588757 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.37
• LOG S: -1.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6