2-methoxy-1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 401255
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1[C@H](CC=C)CC=C[C@H]1C
• InChI: InChI=1S/C18H28N2O3/c1-4-6-16-8-5-7-14(2)20(16)18(22)15-9-11-19(12-10-15)17(21)13-23-3/h4-5,7,14-16H,1,6,8-13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: ZVTRPERFWHSOQW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: (2R*,6R*)-2-allyl-1-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0970632
• LogD (pH = 7.4): 1.0970675
• Log P: 1.0970675
• 摩尔折射率: 91.8215 cm^3
• 极化性: 35.05523 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5