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

• ChemBase编号: 400344
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: N1(c2ccncc2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C21H27ClN4O2/c1-25(2)14-11-24-21(27)16-3-4-20(19(22)15-16)28-18-7-12-26(13-8-18)17-5-9-23-10-6-17/h3-6,9-10,15,18H,7-8,11-14H2,1-2H3,(H,24,27)
• InChIKey: MYYHXSOXYOVNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6579888
• LogD (pH = 7.4): 0.23316035
• Log P: 2.2128341
• 摩尔折射率: 113.1129 cm^3
• 极化性: 42.93263 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7