1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 393941
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CCc1cn[nH]c1
• InChI: InChI=1S/C22H28F2N4O/c23-20-3-1-2-19(22(20)24)14-27-9-6-17(7-10-27)18-8-11-28(15-18)21(29)5-4-16-12-25-26-13-16/h1-3,12-13,17-18H,4-11,14-15H2,(H,25,26)
• InChIKey: PJTJPKSXVLHSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5609324
• LogD (pH = 7.4): 2.2702327
• Log P: 2.755495
• 摩尔折射率: 110.0021 cm^3
• 极化性: 41.289627 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.97
• LOG S: -4.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6