2,2-dimethyl-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 600219
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3O3/c1-19(2)11-16(23)10-17(25-19)18(24)21-15-7-5-9-22(13-15)12-14-6-3-4-8-20-14/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: XWWIPEHRWOKNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-4-oxo-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4274891
• LogD (pH = 7.4): 0.99249744
• Log P: 1.0075895
• 摩尔折射率: 95.9567 cm^3
• 极化性: 37.01579 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4