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

• ChemBase编号: 757644
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-6-8-21-10-7-9-19(4)27(21)25(28)20-11-12-23(29-5)24(17-20)30-22-13-15-26(16-14-22)18(2)3/h6-7,9,11-12,17-19,21-22H,1,8,10,13-16H2,2-5H3/t19-,21-/m1/s1
• InChIKey: BRQMBLFDKWRTPE-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7216087
• LogD (pH = 7.4): 2.337594
• Log P: 3.89669
• 摩尔折射率: 123.586 cm^3
• 极化性: 47.251072 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5