2-{1-[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 786988
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1)C(O)(C)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,26)18-13-24(22-21-18)15-9-11-23(12-10-15)19(25)17-8-7-14-5-3-4-6-16(14)27-17/h3-6,13,15,17,26H,7-12H2,1-2H3
• InChIKey: WVTCDIIMLNPLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.690545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.802899
• LogD (pH = 7.4): 1.8028996
• Log P: 1.8028998
• 摩尔折射率: 112.1596 cm^3
• 极化性: 39.013573 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3