(1S,4S)-2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 395476
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H28N2O3/c1-21-9-7-17(8-10-21)25-18-6-4-15(12-19(18)24-2)20(23)22-13-14-3-5-16(22)11-14/h4,6,12,14,16-17H,3,5,7-11,13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: YZCDKZQHTJGZRV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-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): -1.0453384
• LogD (pH = 7.4): 0.71429926
• Log P: 1.7842749
• 摩尔折射率: 97.8595 cm^3
• 极化性: 37.79455 Å^3
• 极化表面积: 42.01 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: 1.34
• LOG S: -2.86
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3