(2R,6R)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 467645
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C26H34N2O4/c1-4-6-20-8-5-7-18(2)28(20)26(30)23-17-22(31-3)11-12-24(23)32-21-13-15-27(16-14-21)25(29)19-9-10-19/h4-5,7,11-12,17-21H,1,6,8-10,13-16H2,2-3H3/t18-,20-/m1/s1
• InChIKey: QDCPQQPOEKPAKG-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-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): 3.129997
• LogD (pH = 7.4): 3.1299975
• Log P: 3.1299975
• 摩尔折射率: 126.089 cm^3
• 极化性: 48.044205 Å^3
• 极化表面积: 59.08 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: 2.39
• LOG S: -4.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6