2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide

• ChemBase编号: 359659
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CC2=CCCCC2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CC1=CCCCC1
• InChI: InChI=1S/C23H32N2O/c1-24(23(26)14-18-8-3-2-4-9-18)21-12-7-13-25(17-21)22-15-19-10-5-6-11-20(19)16-22/h5-6,8,10-11,21-22H,2-4,7,9,12-17H2,1H3
• InChIKey: NVXXDWUJXZRVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.72194165
• LogD (pH = 7.4): 2.3264263
• Log P: 3.910587
• 摩尔折射率: 108.4643 cm^3
• 极化性: 41.812588 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4