6-chloro-3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 538392
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1coc2c(c1=O)cc(cc2)Cl)Cc1ccncc1
• InChI: InChI=1S/C23H26ClN3O2/c1-2-27(13-17-7-9-25-10-8-17)20-4-3-11-26(15-20)14-18-16-29-22-6-5-19(24)12-21(22)23(18)28/h5-10,12,16,20H,2-4,11,13-15H2,1H3
• InChIKey: UEUAQPQXVCDSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)chromen-4-one
• 别名: 6-chloro-3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5500616
• LogD (pH = 7.4): 2.3151758
• Log P: 3.4448688
• 摩尔折射率: 116.3861 cm^3
• 极化性: 45.05822 Å^3
• 极化表面积: 45.67 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: 3.72
• LOG S: -2.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5