1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 652166
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H31FN4O/c1-22-8-6-19(7-9-22)23(2)16-20(26)25-12-10-24(11-13-25)15-17-4-3-5-18(21)14-17/h3-5,14,19H,6-13,15-16H2,1-2H3
• InChIKey: COSMTWYKKHSQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9301343
• LogD (pH = 7.4): -0.92337006
• Log P: 1.0496631
• 摩尔折射率: 104.0185 cm^3
• 极化性: 40.08783 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.37
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5