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

• ChemBase编号: 525193
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c22-17-5-7-19(8-6-17)24-11-9-18(10-12-24)23-21(25)16-13-15-3-1-2-4-20(15)26-14-16/h1-8,16,18H,9-14H2,(H,23,25)
• InChIKey: PKUFROXRPKFNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0902941
• LogD (pH = 7.4): 3.1551526
• Log P: 3.1560454
• 摩尔折射率: 99.4026 cm^3
• 极化性: 37.719296 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3