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

• ChemBase编号: 680419
• 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(Cc2cscc2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2S/c1-21(12-15-8-11-25-14-15)19(24)16-5-6-18(23)22(13-16)10-7-17-4-2-3-9-20-17/h2-4,8-9,11,14,16H,5-7,10,12-13H2,1H3
• InChIKey: JWFUFIPPOREFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3939242
• LogD (pH = 7.4): 1.4373128
• Log P: 1.4378973
• 摩尔折射率: 97.8084 cm^3
• 极化性: 37.785572 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.14
• LOG S: -2.71
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6