N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 833886
• 分子式: C25H32F2N4O
• 平均质量: 442.5445864
• 单一同位素质量: 442.2544181
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3cc(c(cc3)F)F)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H32F2N4O/c1-2-29-13-15-31(16-14-29)25(32)20-4-6-22(7-5-20)30-11-9-21(10-12-30)28-18-19-3-8-23(26)24(27)17-19/h3-8,17,21,28H,2,9-16,18H2,1H3
• InChIKey: SXIRCZHPJDTKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• 别名: N-(3,4-difluorobenzyl)-1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5896709
• LogD (pH = 7.4): 1.1333877
• Log P: 3.2368448
• 摩尔折射率: 125.3589 cm^3
• 极化性: 46.89784 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.11
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5