(2R,6R)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 322205
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C25H32N2O3/c1-3-5-21-7-4-6-18(2)27(21)25(29)20-10-12-22(13-11-20)30-23-14-16-26(17-15-23)24(28)19-8-9-19/h3-4,6,10-13,18-19,21,23H,1,5,7-9,14-17H2,2H3/t18-,21-/m1/s1
• InChIKey: GHGXEPCUBNKGSL-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2876682
• LogD (pH = 7.4): 3.2876687
• Log P: 3.2876687
• 摩尔折射率: 119.6258 cm^3
• 极化性: 45.52166 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6