3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 848907
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H31FN4O/c1-26(2)22-6-3-5-19(17-22)24(30)29-12-4-7-23(18-29)28-15-13-27(14-16-28)21-10-8-20(25)9-11-21/h3,5-6,8-11,17,23H,4,7,12-16,18H2,1-2H3
• InChIKey: PTBXBDMHSNINRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• 别名: 3-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7257646
• LogD (pH = 7.4): 3.3774734
• Log P: 3.744433
• 摩尔折射率: 121.3537 cm^3
• 极化性: 45.010143 Å^3
• 极化表面积: 30.03 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: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.94
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3