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

• ChemBase编号: 378551
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1[C@H](CC=C)CC=C[C@H]1C
• InChI: InChI=1S/C24H32N2O4/c1-4-6-20-8-5-7-18(2)26(20)24(28)19-9-11-21(12-10-19)30-22-13-15-25(16-14-22)23(27)17-29-3/h4-5,7,9-12,18,20,22H,1,6,8,13-17H2,2-3H3/t18-,20-/m1/s1
• InChIKey: HRHZCRGQCUZDJN-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3337507
• LogD (pH = 7.4): 2.333751
• Log P: 2.333751
• 摩尔折射率: 118.68 cm^3
• 极化性: 45.104343 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: 2.33
• LOG S: -3.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6