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

• ChemBase编号: 403321
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C23H25F2N5O2/c24-18-9-7-17(12-19(18)25)13-26-22(31)10-8-16-4-3-11-29(14-16)23(32)15-30-27-20-5-1-2-6-21(20)28-30/h1-2,5-7,9,12,16H,3-4,8,10-11,13-15H2,(H,26,31)
• InChIKey: YBWOCQATRYDYJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8158205
• LogD (pH = 7.4): 2.815821
• Log P: 2.815821
• 摩尔折射率: 126.5417 cm^3
• 极化性: 44.655273 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7