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

• ChemBase编号: 506360
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)C(CN1CCOCC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)Cc1ccc(cc1)F)CN1CCOCC1
• InChI: InChI=1S/C20H29FN2O2/c1-16(15-22-10-12-25-13-11-22)20(24)23-8-6-18(7-9-23)14-17-2-4-19(21)5-3-17/h2-5,16,18H,6-15H2,1H3
• InChIKey: ANVYTEIAFDOEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7885107
• LogD (pH = 7.4): 2.4034631
• Log P: 2.7285206
• 摩尔折射率: 97.6397 cm^3
• 极化性: 37.66053 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: 2.88
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5