3-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 520239
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(ccs1)N
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1sccc1N)Cc1ccncc1
• InChI: InChI=1S/C17H22N4OS/c1-20-9-4-14(5-10-20)21(12-13-2-7-19-8-3-13)17(22)16-15(18)6-11-23-16/h2-3,6-8,11,14H,4-5,9-10,12,18H2,1H3
• InChIKey: AYWCDYZSMBVNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-amino-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: 1
• LogD (pH = 5.5): -1.3715389
• LogD (pH = 7.4): 0.49321187
• Log P: 1.5388005
• 摩尔折射率: 94.4269 cm^3
• 极化性: 35.332405 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.5
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4