N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}benzamide

• ChemBase编号: 471830
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C2CCN(c3ccc(C(=O)NCc4cc5c(OCO5)cc4)cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33N3O4/c1-18-15-29(16-19(2)33-18)23-9-11-28(12-10-23)22-6-4-21(5-7-22)26(30)27-14-20-3-8-24-25(13-20)32-17-31-24/h3-8,13,18-19,23H,9-12,14-17H2,1-2H3,(H,27,30)/t18-,19+
• InChIKey: WYODCGFLSLXWGD-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.446277
• LogD (pH = 7.4): 2.2192802
• Log P: 3.1447682
• 摩尔折射率: 128.2044 cm^3
• 极化性: 49.215286 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.26
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5