3-methoxy-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 620574
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(C1CCN(CC1)C)Cc1ccncc1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-12-17(24-3)18(25-14)19(23)22(13-15-4-8-20-9-5-15)16-6-10-21(2)11-7-16/h4-5,8-9,12,16H,6-7,10-11,13H2,1-3H3
• InChIKey: YXRAOXDFJMRHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6747367
• LogD (pH = 7.4): 1.1937097
• Log P: 2.205916
• 摩尔折射率: 101.246 cm^3
• 极化性: 38.48961 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.37
• LOG S: -2.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5