1-[(4-chlorophenyl)methyl]-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 703470
• 分子式: C22H28ClN5O2
• 平均质量: 429.94302
• 单一同位素质量: 429.19315284
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H28ClN5O2/c1-25-9-8-24-20(25)16-26-10-12-27(13-11-26)22(30)18-4-7-21(29)28(15-18)14-17-2-5-19(23)6-3-17/h2-3,5-6,8-9,18H,4,7,10-16H2,1H3
• InChIKey: SCRUONILXYRGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 0.58326244
• LogD (pH = 7.4): 1.1652534
• Log P: 1.1861799
• 摩尔折射率: 116.7157 cm^3
• 极化性: 44.963406 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5