2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 847371
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: c1(c(c(F)ccc1)F)CN1CCC(C2CN(CC(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)CN1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)24-20(27)14-26-11-8-17(12-26)16-6-9-25(10-7-16)13-18-4-3-5-19(22)21(18)23/h3-5,15-17H,6-14H2,1-2H3,(H,24,27)
• InChIKey: YWHOTBPJFGKTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-N-isopropylacetamide
• 别名: 2-{3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.797973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2664444
• LogD (pH = 7.4): 1.0790244
• Log P: 2.613608
• 摩尔折射率: 104.6915 cm^3
• 极化性: 40.074142 Å^3
• 极化表面积: 35.58 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: 2.96
• LOG S: -4.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6