N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 329234
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C19H25N3O2S/c1-24-11-10-22(13-16-7-12-25-15-16)19(23)17-5-4-9-21(14-17)18-6-2-3-8-20-18/h2-3,6-8,12,15,17H,4-5,9-11,13-14H2,1H3
• InChIKey: LKMBWBYYHTYLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-pyridin-2-yl-N-(3-thienylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.905721
• LogD (pH = 7.4): 2.7417586
• Log P: 2.7854419
• 摩尔折射率: 101.2486 cm^3
• 极化性: 38.406487 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7