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

• ChemBase编号: 688814
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H35ClN2O3/c1-25(2)19-6-4-18(21(25)15-19)16-28-11-8-20(9-12-28)31-23-7-5-17(14-22(23)26)24(29)27-10-13-30-3/h4-5,7,14,19-21H,6,8-13,15-16H2,1-3H3,(H,27,29)/t19-,21-/m0/s1
• InChIKey: UJTZYYSOLJOREV-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36329436
• LogD (pH = 7.4): 1.9987545
• Log P: 3.5132337
• 摩尔折射率: 126.0314 cm^3
• 极化性: 48.664 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: 4.79
• LOG S: -5.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7