1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 495400
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H28N2O4/c1-14(24)22-9-7-18(8-10-22)27-19-6-4-16(12-20(19)26-2)21(25)23-13-15-3-5-17(23)11-15/h4,6,12,15,17-18H,3,5,7-11,13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: AEMDIBONLGXSCK-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (1S*,4S*)-2-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0111691
• LogD (pH = 7.4): 1.0111693
• Log P: 1.0111693
• 摩尔折射率: 102.1307 cm^3
• 极化性: 39.34007 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: 0.11
• LOG S: -3.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3