3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 449628
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: O1c2c(C=C(CN3CCC(CCC(=O)N4CCOCC4)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N2O4/c1-27-21-4-2-3-20-15-19(17-29-23(20)21)16-24-9-7-18(8-10-24)5-6-22(26)25-11-13-28-14-12-25/h2-4,15,18H,5-14,16-17H2,1H3
• InChIKey: PLTYOLOBODYPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1142478
• LogD (pH = 7.4): 0.62310034
• Log P: 1.8185728
• 摩尔折射率: 113.8892 cm^3
• 极化性: 44.06288 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.87
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5