N-ethyl-2-(4-ethylpiperazin-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 763383
• 分子式: C24H39FN4O
• 平均质量: 418.5910632
• 单一同位素质量: 418.31079011
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CN1CCN(CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCN(CC1)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H39FN4O/c1-3-26-13-15-28(16-14-26)20-24(30)29(4-2)19-22-8-6-11-27(18-22)12-10-21-7-5-9-23(25)17-21/h5,7,9,17,22H,3-4,6,8,10-16,18-20H2,1-2H3
• InChIKey: DRVRPSRYLCFQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-ethylpiperazin-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-ethyl-2-(4-ethylpiperazin-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N-ethyl-2-(4-ethyl-1-piperazinyl)-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7925117
• LogD (pH = 7.4): 0.6825353
• Log P: 2.5540977
• 摩尔折射率: 122.9899 cm^3
• 极化性: 47.379787 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -0.95
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7