N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 387382
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)C)C(=O)CCC1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)C(N1CCCC1=O)C)C
• InChI: InChI=1S/C22H32FN3O2/c1-17(26-11-4-7-21(26)27)22(28)24(2)16-19-9-13-25(14-10-19)12-8-18-5-3-6-20(23)15-18/h3,5-6,15,17,19H,4,7-14,16H2,1-2H3
• InChIKey: MKQHSSUOUCKVDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9547147
• LogD (pH = 7.4): 0.783635
• Log P: 1.9744669
• 摩尔折射率: 109.2018 cm^3
• 极化性: 41.864746 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.57
• LOG S: -2.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7