N-(1-cycloheptylpiperidin-3-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide

• ChemBase编号: 836304
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C(C(=O)NCC1)(C)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(CN1CCNC(=O)C1(C)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H36N4O2/c1-20(2)19(26)21-11-13-24(20)15-18(25)22-16-8-7-12-23(14-16)17-9-5-3-4-6-10-17/h16-17H,3-15H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: LHYSJSUNFKFUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(2,2-dimethyl-3-oxo-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.114547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9726385
• LogD (pH = 7.4): -0.57364714
• Log P: 1.5376564
• 摩尔折射率: 103.6788 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -1.07
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4