N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 501515
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N3O3/c1-28-21-6-7-22-20(11-21)10-18(16-29-22)15-26-9-3-4-17(14-26)12-25-23(27)19-5-2-8-24-13-19/h2,5-8,10-11,13,17H,3-4,9,12,14-16H2,1H3,(H,25,27)
• InChIKey: HFFOMUDSMKPPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 极化性: 43.366776 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.843136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73043287
• LogD (pH = 7.4): 1.0472057
• Log P: 1.8590668
• 摩尔折射率: 113.6995 cm^3

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.87