N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 636757
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(ccs2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2S/c1-14-8-10-25-17(14)13-21(2)19(24)15-6-7-18(23)22(11-15)12-16-5-3-4-9-20-16/h3-5,8-10,15H,6-7,11-13H2,1-2H3
• InChIKey: MYPBUNBZWCAHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.829059
• LogD (pH = 7.4): 1.8465178
• Log P: 1.8467454
• 摩尔折射率: 97.9343 cm^3
• 极化性: 37.704315 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5