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

• ChemBase编号: 656890
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3C)OC)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H38N4O2/c1-21-18-25(33-3)22(2)17-24(21)20-29-12-6-7-23(19-29)9-10-27(32)31-15-13-30(14-16-31)26-8-4-5-11-28-26/h4-5,8,11,17-18,23H,6-7,9-10,12-16,19-20H2,1-3H3
• InChIKey: NTHZFBFGZUSJAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21453857
• LogD (pH = 7.4): 2.5907464
• Log P: 4.323483
• 摩尔折射率: 134.9481 cm^3
• 极化性: 51.43045 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.05
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6