[(2S,6S)-4-[4-(piperidin-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 638267
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)N1CCCCC1)cccc3
• InChI: InChI=1S/C24H28N2O3/c27-16-24-15-26(14-21(24)20-6-2-3-7-22(20)29-17-24)23(28)18-8-10-19(11-9-18)25-12-4-1-5-13-25/h2-3,6-11,21,27H,1,4-5,12-17H2/t21-,24-/m1/s1
• InChIKey: HYLDMPHYGQCNQQ-ZJSXRUAMSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[4-(piperidin-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[4-(piperidin-1-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4-piperidin-1-ylbenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6617591
• LogD (pH = 7.4): 2.6763701
• Log P: 2.6765597
• 摩尔折射率: 114.229 cm^3
• 极化性: 43.25605 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3