1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 719072
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CC1CCN(CC1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C21H31F2N3O2/c1-24-11-7-16(8-12-24)13-25(2)15-21(28)9-4-10-26(20(21)27)14-17-5-3-6-18(22)19(17)23/h3,5-6,16,28H,4,7-15H2,1-2H3
• InChIKey: OAZOSSJWDHPADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({methyl[(1-methyl-4-piperidinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.929821
• LogD (pH = 7.4): -2.4616272
• Log P: 1.8094559
• 摩尔折射率: 106.5461 cm^3
• 极化性: 40.723785 Å^3
• 极化表面积: 47.02 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: 2.57
• LOG S: -1.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6