1-(cyclohexylmethyl)-3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 347058
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C22H30FN3O2/c23-18-7-8-20-17(11-18)12-19(25-20)13-24-15-22(28)9-4-10-26(21(22)27)14-16-5-2-1-3-6-16/h7-8,11-12,16,24-25,28H,1-6,9-10,13-15H2
• InChIKey: NEJMGBVAWQUMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451271
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.23495102
• LogD (pH = 7.4): 1.9458238
• Log P: 2.9293454
• 摩尔折射率: 107.4749 cm^3
• 极化性: 42.854122 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 3.28
• LOG S: -4.83
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6