1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 720854
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N2O4/c1-15-3-6-20(23-13-15)22(26)7-9-24(10-8-22)21(25)17-11-16-12-18(27-2)4-5-19(16)28-14-17/h3-6,12-13,17,26H,7-11,14H2,1-2H3
• InChIKey: GLEKZRYCYUSILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(5-methyl-2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6907326
• LogD (pH = 7.4): 1.8075892
• Log P: 1.8093227
• 摩尔折射率: 105.3353 cm^3
• 极化性: 40.927658 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: 1.91
• LOG S: -3.62
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3