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

• ChemBase编号: 856706
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)F)OC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H34FN3O2/c1-3-24-12-14-26(15-13-24)22(27)7-5-18-8-10-25(11-9-18)17-19-4-6-20(23)21(16-19)28-2/h4,6,16,18H,3,5,7-15,17H2,1-2H3
• InChIKey: CNZMGQSEGQHDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0554543
• LogD (pH = 7.4): 1.278124
• Log P: 2.4502912
• 摩尔折射率: 111.2526 cm^3
• 极化性: 42.92354 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5