1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 735781
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-26-18-6-2-4-15-12-16(14-27-19(15)18)20(24)23-10-7-21(25,8-11-23)17-5-3-9-22-13-17/h2-6,9,13,16,25H,7-8,10-12,14H2,1H3
• InChIKey: SRDXNUPCUDEPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8555705
• LogD (pH = 7.4): 0.9093093
• Log P: 0.9100509
• 摩尔折射率: 100.6661 cm^3
• 极化性: 39.1661 Å^3
• 极化表面积: 71.89 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: 1.31
• LOG S: -3.0
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3