1-(4-methylpiperazin-1-yl)-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 769205
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)N3CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H33N5O/c1-25-14-16-27(17-15-25)23(29)10-7-20-4-2-12-26(18-20)19-21-5-8-22(9-6-21)28-13-3-11-24-28/h3,5-6,8-9,11,13,20H,2,4,7,10,12,14-19H2,1H3
• InChIKey: NDEYEEPNAVLILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propan-1-one
• 别名: 1-methyl-4-(3-{1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5423775
• LogD (pH = 7.4): 0.4020238
• Log P: 2.2722247
• 摩尔折射率: 118.1091 cm^3
• 极化性: 46.003902 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6