3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-4H-chromen-4-one

• ChemBase编号: 508904
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C28H35N3O2/c32-28-24(21-33-27-13-5-4-12-26(27)28)20-30(17-22-8-6-14-29-16-22)18-23-9-7-15-31(19-23)25-10-2-1-3-11-25/h4-6,8,12-14,16,21,23,25H,1-3,7,9-11,15,17-20H2
• InChIKey: LAYUEJBQEJZPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)chromen-4-one
• 别名: 3-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]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): 0.3649892
• LogD (pH = 7.4): 1.7955614
• Log P: 4.328041
• 摩尔折射率: 132.7869 cm^3
• 极化性: 51.700813 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7