4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase编号: 714348
• 分子式: C22H32ClN3O3
• 平均质量: 421.96078
• 单一同位素质量: 421.21321958
• SMILES: N1(C2CN3CCC2CC3)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C22H32ClN3O3/c1-28-13-8-24-22(27)17-2-3-21(19(23)14-17)29-18-6-11-26(12-7-18)20-15-25-9-4-16(20)5-10-25/h2-3,14,16,18,20H,4-13,15H2,1H3,(H,24,27)
• InChIKey: YRSFFXZEZZIZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• 别名: 4-{[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-piperidinyl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0066543
• LogD (pH = 7.4): -0.39119872
• Log P: 1.8494152
• 摩尔折射率: 115.766 cm^3
• 极化性: 44.92031 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6