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

• ChemBase编号: 391754
• 分子式: C21H27F2N3O3
• 平均质量: 407.4541864
• 单一同位素质量: 407.20204818
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H27F2N3O3/c22-17-7-5-16(11-18(17)23)12-24-19(27)8-6-15-3-1-9-25(13-15)21(29)14-26-10-2-4-20(26)28/h5,7,11,15H,1-4,6,8-10,12-14H2,(H,24,27)
• InChIKey: HRPJEOURMBEMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97330445
• LogD (pH = 7.4): 0.9733045
• Log P: 0.97330457
• 摩尔折射率: 104.1001 cm^3
• 极化性: 39.564774 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7