N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 485635
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H36N2O3/c1-25(2)19-7-5-17(21(25)16-19)9-12-26-24(28)18-6-8-22(23(15-18)29-4)30-20-10-13-27(3)14-11-20/h5-6,8,15,19-21H,7,9-14,16H2,1-4H3,(H,26,28)/t19-,21-/m0/s1
• InChIKey: GFSOVYSSEPTVTF-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25680593
• LogD (pH = 7.4): 2.016326
• Log P: 3.0871544
• 摩尔折射率: 121.4013 cm^3
• 极化性: 46.760345 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6