3-{1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 443980
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C(=O)CCC2CN(Cc3cc(cc(c3)C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1cc(CN2CCCC(C2)CCC(=O)N2CCN(CC2)c2ccccn2)cc(c1)C
• InChI: InChI=1S/C26H36N4O/c1-21-16-22(2)18-24(17-21)20-28-11-5-6-23(19-28)8-9-26(31)30-14-12-29(13-15-30)25-7-3-4-10-27-25/h3-4,7,10,16-18,23H,5-6,8-9,11-15,19-20H2,1-2H3
• InChIKey: FFALMJAEKGUGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3,5-dimethylbenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29145288
• LogD (pH = 7.4): 2.5499701
• Log P: 4.4811544
• 摩尔折射率: 128.4849 cm^3
• 极化性: 48.92421 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 3.17
• LOG S: -5.27
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6