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

• ChemBase编号: 696760
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)F)OC)CCC2)CCOCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29FN2O3/c1-25-19-13-17(4-6-18(19)21)15-22-8-2-3-16(14-22)5-7-20(24)23-9-11-26-12-10-23/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3
• InChIKey: YXCMUSLAIHTLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42656118
• LogD (pH = 7.4): 1.3437057
• Log P: 2.1058168
• 摩尔折射率: 99.4514 cm^3
• 极化性: 38.428326 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5