3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 505461
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCCCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C22H34ClN3O2/c1-25(2)15-12-24-22(27)17-8-9-21(20(23)16-17)28-19-10-13-26(14-11-19)18-6-4-3-5-7-18/h8-9,16,18-19H,3-7,10-15H2,1-2H3,(H,24,27)
• InChIKey: PEKMJMULWVAANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-[(1-cyclohexyl-4-piperidinyl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.959528
• LogD (pH = 7.4): -0.0144475205
• Log P: 3.3386567
• 摩尔折射率: 115.7855 cm^3
• 极化性: 44.94064 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.673983

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6