1-[2-(4-methoxyphenyl)ethyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 503537
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C27H35N3O3/c1-21-4-3-5-23(18-21)19-28-14-16-29(17-15-28)27(32)24-8-11-26(31)30(20-24)13-12-22-6-9-25(33-2)10-7-22/h3-7,9-10,18,24H,8,11-17,19-20H2,1-2H3
• InChIKey: SUXVOTSHONSROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4612045
• LogD (pH = 7.4): 2.8780882
• Log P: 3.0481741
• 摩尔折射率: 130.9918 cm^3
• 极化性: 50.628773 Å^3
• 极化表面积: 53.09 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: 4.31
• LOG S: -2.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6