N-(2,4-dimethoxyphenyl)-3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 335511
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H38N2O3/c1-26(2)20-7-6-19(22(26)15-20)17-28-13-11-18(12-14-28)5-10-25(29)27-23-9-8-21(30-3)16-24(23)31-4/h6,8-9,16,18,20,22H,5,7,10-15,17H2,1-4H3,(H,27,29)/t20-,22-/m0/s1
• InChIKey: WRFDJSJKROOXST-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.809785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62127674
• LogD (pH = 7.4): 1.7107499
• Log P: 4.054877
• 摩尔折射率: 126.9855 cm^3
• 极化性: 48.811317 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6