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

• ChemBase编号: 416408
• 分子式: C23H35FN4O
• 平均质量: 402.5486032
• 单一同位素质量: 402.27948998
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H35FN4O/c1-2-25-12-9-19(10-13-25)23(29)28-11-3-4-22(18-28)27-16-14-26(15-17-27)21-7-5-20(24)6-8-21/h5-8,19,22H,2-4,9-18H2,1H3
• InChIKey: DHEYFJQRGSMLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-{1-[(1-ethyl-4-piperidinyl)carbonyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.635678
• LogD (pH = 7.4): 0.5865098
• Log P: 2.6256483
• 摩尔折射率: 116.7295 cm^3
• 极化性: 44.501457 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: 1.87
• LOG S: -2.28
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3