N-cyclopropyl-2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide

• ChemBase编号: 568201
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H36N2O3/c1-26(2)18-5-4-17(23(26)14-18)16-28-12-10-20(11-13-28)31-24-15-21(30-3)8-9-22(24)25(29)27-19-6-7-19/h4,8-9,15,18-20,23H,5-7,10-14,16H2,1-3H3,(H,27,29)/t18-,23-/m0/s1
• InChIKey: BNGLFCOREYCGIX-MBSDFSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.335773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11156954
• LogD (pH = 7.4): 1.7451566
• Log P: 3.2640576
• 摩尔折射率: 123.8575 cm^3
• 极化性: 47.873363 Å^3
• 极化表面积: 50.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.42
• 极化表面积: 50.8 Å^2