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

• ChemBase编号: 624163
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCC2CCN(Cc3c(cc(cc3)OC)F)CC2)CCOCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29FN2O3/c1-25-18-4-3-17(19(21)14-18)15-22-8-6-16(7-9-22)2-5-20(24)23-10-12-26-13-11-23/h3-4,14,16H,2,5-13,15H2,1H3
• InChIKey: VFFTWXCBAVMQLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49144503
• LogD (pH = 7.4): 1.2778193
• Log P: 2.027863
• 摩尔折射率: 99.5284 cm^3
• 极化性: 38.427807 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: 2.38
• LOG S: -1.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5