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

• ChemBase编号: 849689
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: c1(c(c(F)ccc1)F)CN1CCC(CNC(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)NCC1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H23F2N3O/c17-14-3-1-2-13(16(14)18)11-21-8-5-12(6-9-21)10-20-15(22)4-7-19/h1-3,12H,4-11,19H2,(H,20,22)
• InChIKey: CYXVVZHVIKXJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-amino-N-({1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: N~1~-{[1-(2,3-difluorobenzyl)piperidin-4-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.694457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8282053
• LogD (pH = 7.4): -1.0104325
• Log P: 1.0035545
• 摩尔折射率: 82.7362 cm^3
• 极化性: 31.622591 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 0.69
• LOG S: -2.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6