3-chloro-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 655872
• 分子式: C22H32ClN5O2
• 平均质量: 433.97478
• 单一同位素质量: 433.22445297
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C22H32ClN5O2/c1-16-18(14-25-27(16)4)15-28-10-7-19(8-11-28)30-21-6-5-17(13-20(21)23)22(29)24-9-12-26(2)3/h5-6,13-14,19H,7-12,15H2,1-4H3,(H,24,29)
• InChIKey: DMRRFTXGTRCCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}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): -3.3812754
• LogD (pH = 7.4): 0.119854145
• Log P: 1.8912808
• 摩尔折射率: 133.437 cm^3
• 极化性: 46.395824 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.19
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7