1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one

• ChemBase编号: 558186
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H31FN4O/c1-22-8-6-19(16-22)23(2)9-7-20(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: LSUKJONFOISNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: N-{3-[4-(3-fluorobenzyl)piperazin-1-yl]-3-oxopropyl}-N,1-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3817155
• LogD (pH = 7.4): -1.0795978
• Log P: 1.226716
• 摩尔折射率: 103.8525 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6