N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 703200
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CC=CCC2)cccn1
• Canonical SMILES: O=C(C1CCC=CC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H30N4O/c1-19-8-5-6-12-22(19)27-14-16-28(17-15-27)23-21(11-7-13-25-23)18-26-24(29)20-9-3-2-4-10-20/h2-3,5-8,11-13,20H,4,9-10,14-18H2,1H3,(H,26,29)
• InChIKey: FCJFBOIUHFBJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.42167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7231665
• LogD (pH = 7.4): 4.3828673
• Log P: 4.4059315
• 摩尔折射率: 120.469 cm^3
• 极化性: 44.681576 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5