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

• ChemBase编号: 353200
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H28FN3O/c1-18-4-2-5-19(16-18)23(28)27-11-3-6-22(17-27)26-14-12-25(13-15-26)21-9-7-20(24)8-10-21/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3
• InChIKey: MNLZNRWPXDCDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.159795
• LogD (pH = 7.4): 3.7965608
• Log P: 4.1498103
• 摩尔折射率: 111.9663 cm^3
• 极化性: 41.950974 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3