3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 314475
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: N1(c2nccnc2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C20H26ClN5O2/c1-25(2)12-9-24-20(27)15-3-4-18(17(21)13-15)28-16-5-10-26(11-6-16)19-14-22-7-8-23-19/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,24,27)
• InChIKey: ZDPCVRQQJDLNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-pyrazin-2-ylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2982728
• LogD (pH = 7.4): 0.45041528
• Log P: 1.5896192
• 摩尔折射率: 111.2695 cm^3
• 极化性: 42.06045 Å^3
• 极化表面积: 70.59 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: 2.29
• LOG S: -4.1
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7