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

• ChemBase编号: 463636
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C(=O)CCC2CN(Cc3c(ccc(c3)C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C26H36N4O/c1-21-8-9-22(2)24(18-21)20-28-13-5-6-23(19-28)10-11-26(31)30-16-14-29(15-17-30)25-7-3-4-12-27-25/h3-4,7-9,12,18,23H,5-6,10-11,13-17,19-20H2,1-2H3
• InChIKey: SCZLHKYQXYGNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2,5-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): 0.24492225
• LogD (pH = 7.4): 2.4004726
• Log P: 4.4811544
• 摩尔折射率: 128.4849 cm^3
• 极化性: 48.92409 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: 3.12
• LOG S: -5.03
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6