3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 354614
• 分子式: C22H33F2N3O
• 平均质量: 393.5137264
• 单一同位素质量: 393.25916913
• SMILES: c1(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)c(F)cccc1F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C22H33F2N3O/c1-25-13-10-18(11-14-25)26(2)22(28)9-8-17-5-4-12-27(15-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,4-5,8-16H2,1-2H3
• InChIKey: ZHSUUGMAQLZNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(2,6-difluorobenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1675153
• LogD (pH = 7.4): 1.1684698
• Log P: 2.6514966
• 摩尔折射率: 109.5812 cm^3
• 极化性: 41.9125 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.54
• LOG S: -2.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6