5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one

• ChemBase编号: 500175
• 分子式: C24H34ClN3O2
• 平均质量: 431.99866
• 单一同位素质量: 431.23395502
• SMILES: N1(CC(C(=O)N2CCN(c3cc(ccc3C)Cl)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C24H34ClN3O2/c1-18-8-10-20(25)16-22(18)26-12-14-27(15-13-26)24(30)19-9-11-23(29)28(17-19)21-6-4-2-3-5-7-21/h8,10,16,19,21H,2-7,9,11-15,17H2,1H3
• InChIKey: VFWHWSYWYCRRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one
• 别名: 5-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-1-cycloheptyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.20716
• LogD (pH = 7.4): 4.207241
• Log P: 4.207242
• 摩尔折射率: 121.4669 cm^3
• 极化性: 46.637512 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3