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

• ChemBase编号: 792576
• 分子式: C26H33F2N3O
• 平均质量: 441.5565264
• 单一同位素质量: 441.25916913
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3cc(c(cc3)F)F)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H33F2N3O/c27-24-8-6-22(16-25(24)28)18-30-13-10-20(11-14-30)7-9-26(32)29-23-12-15-31(19-23)17-21-4-2-1-3-5-21/h1-6,8,16,20,23H,7,9-15,17-19H2,(H,29,32)
• InChIKey: OESRUJLMKWAEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0696063
• LogD (pH = 7.4): 2.4551234
• Log P: 4.01438
• 摩尔折射率: 124.5087 cm^3
• 极化性: 47.803627 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8