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

• ChemBase编号: 743165
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: O1c2c(C=C(CN3CCC(CCC(=O)N4CCCC4)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H32N2O3/c1-27-21-6-4-5-20-15-19(17-28-23(20)21)16-24-13-9-18(10-14-24)7-8-22(26)25-11-2-3-12-25/h4-6,15,18H,2-3,7-14,16-17H2,1H3
• InChIKey: YHRFQEXJFWQCSZ-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48994988
• LogD (pH = 7.4): 1.2473983
• Log P: 2.4428706
• 摩尔折射率: 112.3557 cm^3
• 极化性: 43.369415 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5