methyl 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 618041
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O3/c1-31-24(30)19-5-2-4-18(16-19)23(29)28-11-3-6-22(17-28)27-14-12-26(13-15-27)21-9-7-20(25)8-10-21/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3
• InChIKey: CKISHJRMPJXBMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.759138
• LogD (pH = 7.4): 3.3461561
• Log P: 3.6398659
• 摩尔折射率: 118.9504 cm^3
• 极化性: 44.628532 Å^3
• 极化表面积: 53.09 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: 3.09
• LOG S: -4.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4