1-(4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 449474
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C)CC3)ccc(c2)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N2O4/c1-15(25)23-10-8-18(9-11-23)28-21-7-6-19(27-2)13-20(21)22(26)24-14-16-4-3-5-17(24)12-16/h6-7,13,16-18H,3-5,8-12,14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: LFJJISKLOQFRPG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (1R*,5S*)-6-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4557378
• LogD (pH = 7.4): 1.455738
• Log P: 1.455738
• 摩尔折射率: 106.7317 cm^3
• 极化性: 41.176876 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.49
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3