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

• ChemBase编号: 379334
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)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)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-20-18-28(19-21(2)30-20)26(29)23-8-10-24(11-9-23)31-25-13-16-27(17-14-25)15-12-22-6-4-3-5-7-22/h3-11,20-21,25H,12-19H2,1-2H3/t20-,21+
• InChIKey: HKJPENLIORZCPY-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6545851
• LogD (pH = 7.4): 2.314543
• Log P: 3.768157
• 摩尔折射率: 124.1238 cm^3
• 极化性: 48.057915 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6