2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 601462
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(onc1C)CC1CCN(C(=O)C(c2cc(F)ccc2)N(C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)Cc1onc(n1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-13-21-17(26-22-13)11-14-7-9-24(10-8-14)19(25)18(23(2)3)15-5-4-6-16(20)12-15/h4-6,12,14,18H,7-11H2,1-3H3
• InChIKey: RFRLYQHXZCYAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}ethanone
• 别名: (1-(3-fluorophenyl)-2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91441476
• LogD (pH = 7.4): 2.247488
• Log P: 2.3802972
• 摩尔折射率: 98.3151 cm^3
• 极化性: 36.83225 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5