3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 693207
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)F)OC)CC2)CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H29FN2O2/c1-25-19-14-17(4-6-18(19)21)15-22-12-8-16(9-13-22)5-7-20(24)23-10-2-3-11-23/h4,6,14,16H,2-3,5,7-13,15H2,1H3
• InChIKey: KAJHNWOABZLGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026087275
• LogD (pH = 7.4): 1.747449
• Log P: 2.6521611
• 摩尔折射率: 97.9949 cm^3
• 极化性: 37.71696 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.42
• LOG S: -2.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5