5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 390529
• 分子式: C24H29FN2O3S
• 平均质量: 444.5620632
• 单一同位素质量: 444.18829202
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)COc1ccccc1F)Cc1ccsc1
• InChI: InChI=1S/C24H29FN2O3S/c25-20-5-1-2-6-21(20)30-16-19-4-3-12-27(15-19)23(29)8-11-24(10-7-22(28)26-24)14-18-9-13-31-17-18/h1-2,5-6,9,13,17,19H,3-4,7-8,10-12,14-16H2,(H,26,28)
• InChIKey: HBXZGJZVRBYFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• 别名: 5-(3-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-5-(3-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.118906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1386395
• LogD (pH = 7.4): 3.1386402
• Log P: 3.1386402
• 摩尔折射率: 118.3655 cm^3
• 极化性: 45.688072 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8