(2R,6S)-2,6-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 679862
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O3/c1-18-15-27(16-19(2)29-18)24(28)20-6-8-22(9-7-20)30-23-10-13-26(14-11-23)17-21-5-3-4-12-25-21/h3-9,12,18-19,23H,10-11,13-17H2,1-2H3/t18-,19+
• InChIKey: JXUOMZXXTVZBQD-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6816956
• LogD (pH = 7.4): 2.1463678
• Log P: 2.3432953
• 摩尔折射率: 116.6897 cm^3
• 极化性: 45.38737 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 2.38
• LOG S: -3.61
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5