1-cycloheptyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 429420
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(CC(C(=O)N2CCN(CC2)CCOC)CCC1=O)C1CCCCCC1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H35N3O3/c1-26-15-14-21-10-12-22(13-11-21)20(25)17-8-9-19(24)23(16-17)18-6-4-2-3-5-7-18/h17-18H,2-16H2,1H3
• InChIKey: UYBJIZSOAGGPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cycloheptyl-5-{[4-(2-methoxyethyl)-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): -0.20616904
• LogD (pH = 7.4): 1.0457398
• Log P: 1.1516802
• 摩尔折射率: 102.1659 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -0.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4