1-[4-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]-4-methylpiperazine

• ChemBase编号: 569357
• 分子式: C30H33FN6O
• 平均质量: 512.6210232
• 单一同位素质量: 512.26998793
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(Cc2ccc(cc2)F)nc2c1nccc2
• InChI: InChI=1S/C30H33FN6O/c1-34-17-19-35(20-18-34)25-10-6-23(7-11-25)30(38)36-15-12-26(13-16-36)37-28(21-22-4-8-24(31)9-5-22)33-27-3-2-14-32-29(27)37/h2-11,14,26H,12-13,15-21H2,1H3
• InChIKey: JZCKENFTOGJDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]-4-methylpiperazine
• IUPAC传统名: 1-[4-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]-4-methylpiperazine
• 别名: 2-(4-fluorobenzyl)-3-{1-[4-(4-methyl-1-piperazinyl)benzoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.553328
• LogD (pH = 7.4): 3.2760792
• Log P: 3.7961144
• 摩尔折射率: 147.9114 cm^3
• 极化性: 56.14242 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -6.03
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5