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

• ChemBase编号: 374552
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(C(=O)CCC2CN(Cc3c(c(c(cc3)OC)C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H38N4O2/c1-21-22(2)25(33-3)11-10-24(21)20-29-14-6-7-23(19-29)9-12-27(32)31-17-15-30(16-18-31)26-8-4-5-13-28-26/h4-5,8,10-11,13,23H,6-7,9,12,14-20H2,1-3H3
• InChIKey: MDQRUYHVSNPQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(4-methoxy-2,3-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): 0.21292068
• LogD (pH = 7.4): 2.5872674
• Log P: 4.323483
• 摩尔折射率: 134.9481 cm^3
• 极化性: 51.43069 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: 2.99
• LOG S: -4.8
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6