1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 451821
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCCOC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O3/c1-28-13-3-5-17-9-11-24(12-10-17)22(27)19-7-8-21(26)25(16-19)15-18-4-2-6-20(23)14-18/h2,4,6,14,17,19H,3,5,7-13,15-16H2,1H3
• InChIKey: WQQOLTVAVRBVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-{[4-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2078419
• LogD (pH = 7.4): 2.2078424
• Log P: 2.2078424
• 摩尔折射率: 106.8586 cm^3
• 极化性: 41.120953 Å^3
• 极化表面积: 49.85 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: 2.08
• LOG S: -2.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6