2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 833136
• 分子式: C22H39N3O
• 平均质量: 361.56456
• 单一同位素质量: 361.30931288
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)CC1=CCCCC1
• Canonical SMILES: CCN(C(=O)CC1=CCCCC1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H39N3O/c1-3-24(22(26)17-19-7-5-4-6-8-19)18-20-9-15-25(16-10-20)21-11-13-23(2)14-12-21/h7,20-21H,3-6,8-18H2,1-2H3
• InChIKey: OKJQGSJNRGISGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9001582
• LogD (pH = 7.4): -0.57371736
• Log P: 2.184609
• 摩尔折射率: 111.3554 cm^3
• 极化性: 43.10004 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5