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

• ChemBase编号: 641853
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C22H30N2O4/c1-15(25)23-10-8-19(9-11-23)28-20-7-6-17(13-21(20)27-2)22(26)24-14-16-4-3-5-18(24)12-16/h6-7,13,16,18-19H,3-5,8-12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: WWHWQNFOSWYBLM-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (1R*,5S*)-6-{4-[(1-acetyl-4-piperidinyl)oxy]-3-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): 1.4557377
• LogD (pH = 7.4): 1.455738
• Log P: 1.455738
• 摩尔折射率: 106.7317 cm^3
• 极化性: 41.176586 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: 0.67
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3