1-(4-fluorophenyl)-4-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 394063
• 分子式: C24H37FN4O
• 平均质量: 416.5751832
• 单一同位素质量: 416.29514004
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H37FN4O/c1-19(2)26-12-9-20(10-13-26)24(30)29-11-3-4-23(18-29)28-16-14-27(15-17-28)22-7-5-21(25)6-8-22/h5-8,19-20,23H,3-4,9-18H2,1-2H3
• InChIKey: QPDVYZXIMDGWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(1-isopropyl-4-piperidinyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3273382
• LogD (pH = 7.4): 0.73629797
• Log P: 3.0422235
• 摩尔折射率: 121.1483 cm^3
• 极化性: 46.342148 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.67
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3