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

• ChemBase编号: 723188
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1ccccn1
• InChI: InChI=1S/C28H35N3O2/c1-28(2)22-9-6-21(26(28)17-22)19-31-15-12-25(13-16-31)33-24-10-7-20(8-11-24)27(32)30-18-23-5-3-4-14-29-23/h3-8,10-11,14,22,25-26H,9,12-13,15-19H2,1-2H3,(H,30,32)/t22-,26-/m0/s1
• InChIKey: BIPRYEIMXSWOMJ-NVQXNPDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3307081
• LogD (pH = 7.4): 1.946585
• Log P: 3.544437
• 摩尔折射率: 132.1166 cm^3
• 极化性: 51.10309 Å^3
• 极化表面积: 54.46 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: 4.75
• LOG S: -6.07
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7