N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 546107
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c25-21(18-13-17-3-1-2-4-20(17)26-15-18)23-19-7-11-24(12-8-19)14-16-5-9-22-10-6-16/h1-6,9-10,18-19H,7-8,11-15H2,(H,23,25)
• InChIKey: AFAAGVHINCEUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8804469
• LogD (pH = 7.4): 0.88937056
• Log P: 1.6290239
• 摩尔折射率: 101.1434 cm^3
• 极化性: 39.388966 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4