4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridine

• ChemBase编号: 324840
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N2O3/c1-25-19-4-2-3-17-13-18(14-26-20(17)19)21(24)23-11-7-16(8-12-23)15-5-9-22-10-6-15/h2-6,9-10,16,18H,7-8,11-14H2,1H3
• InChIKey: WRJWJEMTGBKKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridine
• 别名: 4-{1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0997972
• LogD (pH = 7.4): 2.2132227
• Log P: 2.2149386
• 摩尔折射率: 99.2252 cm^3
• 极化性: 38.539692 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.67
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3