N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 774708
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CCC(CNC(=O)CC)CC1
• Canonical SMILES: CCC(=O)NCC1CCN(CC1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C20H28N2O3/c1-3-20(23)21-12-15-6-8-22(9-7-15)13-16-10-17-11-18(24-2)4-5-19(17)25-14-16/h4-5,10-11,15H,3,6-9,12-14H2,1-2H3,(H,21,23)
• InChIKey: KODNVHABZSKRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.742821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7703333
• LogD (pH = 7.4): 1.0037297
• Log P: 1.8815439
• 摩尔折射率: 99.9116 cm^3
• 极化性: 38.569866 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6