3-(2-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 553045
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCc2c(F)cccc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c1-16(22-12-14-25-15-13-22)17-8-10-23(11-9-17)20(24)7-6-18-4-2-3-5-19(18)21/h2-5,16-17H,6-15H2,1H3
• InChIKey: FOLLQZGQOQAGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(2-fluorophenyl)propanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06837194
• LogD (pH = 7.4): 1.705038
• Log P: 2.5241556
• 摩尔折射率: 97.561 cm^3
• 极化性: 37.735184 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 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: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5