4-(dimethylamino)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 497248
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C(=O)CCCN(C)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CN(CCCC(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H26FN3O/c1-19(2)8-4-7-17(22)21-11-9-20(10-12-21)14-15-5-3-6-16(18)13-15/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: FLZHSDXMKYJLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}butan-1-one
• 别名: 4-[4-(3-fluorobenzyl)piperazin-1-yl]-N,N-dimethyl-4-oxobutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7522748
• LogD (pH = 7.4): -0.7145186
• Log P: 1.5485308
• 摩尔折射率: 88.0218 cm^3
• 极化性: 33.765404 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6