1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 442371
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-19(16-12-15-4-1-2-6-18(15)25-14-16)22-10-7-20(24,8-11-22)17-5-3-9-21-13-17/h1-6,9,13,16,24H,7-8,10-12,14H2
• InChIKey: BUHFWEMHKWOUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0132418
• LogD (pH = 7.4): 1.0669806
• Log P: 1.0677222
• 摩尔折射率: 94.2029 cm^3
• 极化性: 36.637924 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2