1-[bis(4-fluorophenyl)methyl]-4-(1-methylpyrrolidine-3-carbonyl)piperazine

• ChemBase编号: 745970
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: C(=O)(C1CN(CC1)C)N1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H27F2N3O/c1-26-11-10-19(16-26)23(29)28-14-12-27(13-15-28)22(17-2-6-20(24)7-3-17)18-4-8-21(25)9-5-18/h2-9,19,22H,10-16H2,1H3
• InChIKey: NEVMYYPOQNWVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(4-fluorophenyl)methyl]-4-(1-methylpyrrolidine-3-carbonyl)piperazine
• IUPAC传统名: 1-[bis(4-fluorophenyl)methyl]-4-(1-methylpyrrolidine-3-carbonyl)piperazine
• 别名: 1-[bis(4-fluorophenyl)methyl]-4-[(1-methyl-3-pyrrolidinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4673481
• LogD (pH = 7.4): 1.4897735
• Log P: 3.2562652
• 摩尔折射率: 110.6089 cm^3
• 极化性: 42.287437 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4