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

• ChemBase编号: 394767
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)COC)CC3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H28N2O4/c1-26-14-20(24)22-10-8-17(9-11-22)27-19-5-3-2-4-18(19)21(25)23-13-15-6-7-16(23)12-15/h2-5,15-17H,6-14H2,1H3/t15-,16-/m0/s1
• InChIKey: XMGOTGKEQWHUOW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethanone
• 别名: (1S*,4S*)-2-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

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): 0.99471897
• LogD (pH = 7.4): 0.994719
• Log P: 0.994719
• 摩尔折射率: 102.1209 cm^3
• 极化性: 39.356964 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4