1-(2-fluorophenyl)-4-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]piperazine

• ChemBase编号: 372672
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H30FN3O2/c1-18-16-19(9-10-23(18)30-2)24(29)28-11-5-6-20(17-28)26-12-14-27(15-13-26)22-8-4-3-7-21(22)25/h3-4,7-10,16,20H,5-6,11-15,17H2,1-2H3
• InChIKey: NWXPHGIVOQGAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[1-(4-methoxy-3-methylbenzoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4055655
• LogD (pH = 7.4): 3.8221865
• Log P: 3.992139
• 摩尔折射率: 118.4295 cm^3
• 极化性: 44.475517 Å^3
• 极化表面积: 36.02 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: 3.7
• LOG S: -4.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3