N-[(5-methylthiophen-2-yl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 742164
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N(C(=O)CCN1C(=O)CCCC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCN1CCCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2S/c1-16-5-6-18(26-16)15-23(14-17-7-10-21-11-8-17)20(25)9-13-22-12-3-2-4-19(22)24/h5-8,10-11H,2-4,9,12-15H2,1H3
• InChIKey: JEMSRPLFEJONRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.03
• 极化表面积: 53.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1244566
• LogD (pH = 7.4): 2.2324374
• Log P: 2.234057
• 摩尔折射率: 103.1697 cm^3
• 极化性: 39.54432 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7