2-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 383228
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c25-19-21-5-4-12-26-24(21)29-13-10-20(11-14-29)8-9-23(30)28-17-15-27(16-18-28)22-6-2-1-3-7-22/h1-7,12,20H,8-11,13-18H2
• InChIKey: IXWSRNHREAEYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.394524
• LogD (pH = 7.4): 3.3990433
• Log P: 3.399101
• 摩尔折射率: 120.087 cm^3
• 极化性: 44.98793 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.72
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5