3-{[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}pyridine

• ChemBase编号: 743645
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-25-18-5-4-15-11-16(14-26-20(15)12-18)21(24)23-9-6-17(7-10-23)27-19-3-2-8-22-13-19/h2-5,8,12-13,16-17H,6-7,9-11,14H2,1H3
• InChIKey: LJTUJNMTHLLFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 3-{[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 3-({1-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5277195
• LogD (pH = 7.4): 1.5950131
• Log P: 1.5959607
• 摩尔折射率: 100.4238 cm^3
• 极化性: 39.227966 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4