N-(1-hydroxybutan-2-yl)-2-[methyl(piperidin-4-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 351795
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)CN(C1CCNCC1)C
• Canonical SMILES: CCC(N(C(=O)CN(C1CCNCC1)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C18H31N3O2S/c1-4-15(13-22)21(11-17-6-5-14(2)24-17)18(23)12-20(3)16-7-9-19-10-8-16/h5-6,15-16,19,22H,4,7-13H2,1-3H3
• InChIKey: QDXRUTHMSHFIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-[methyl(piperidin-4-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-[methyl(piperidin-4-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N~1~-[1-(hydroxymethyl)propyl]-N~2~-methyl-N~1~-[(5-methyl-2-thienyl)methyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.094255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8678253
• LogD (pH = 7.4): -1.2723826
• Log P: 1.4845312
• 摩尔折射率: 99.6386 cm^3
• 极化性: 38.834194 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.7
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8