3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 417592
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)sc(cc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-4-6-18(26-15)20(25)23-11-8-16(9-12-23)5-7-19(24)22-14-17-3-2-10-21-13-17/h2-4,6,10,13,16H,5,7-9,11-12,14H2,1H3,(H,22,24)
• InChIKey: DPKJXYWGPRJPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.13533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3872561
• LogD (pH = 7.4): 2.4587817
• Log P: 2.4597955
• 摩尔折射率: 103.6086 cm^3
• 极化性: 39.348804 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6