3-amino-N-({1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 832293
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: N1(Cc2cc(cc(c2)F)F)CC(CNC(=O)c2cc(N)ccc2)CC1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCC1CCN(C1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N3O/c20-16-6-14(7-17(21)9-16)12-24-5-4-13(11-24)10-23-19(25)15-2-1-3-18(22)8-15/h1-3,6-9,13H,4-5,10-12,22H2,(H,23,25)
• InChIKey: WEZXZGJBXFWHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-amino-N-({1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-amino-N-{[1-(3,5-difluorobenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.145439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1699648
• LogD (pH = 7.4): 1.8649626
• Log P: 2.3129082
• 摩尔折射率: 95.3482 cm^3
• 极化性: 35.080063 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5