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

• ChemBase编号: 583159
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C22H31ClN4O2/c1-22(2,3)15-27-11-8-18(9-12-27)29-20-6-5-16(13-19(20)23)21(28)26(4)14-17-7-10-24-25-17/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3,(H,24,25)
• InChIKey: DYUSWVOMPVKCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04070742
• LogD (pH = 7.4): 1.5510527
• Log P: 3.31538
• 摩尔折射率: 117.9687 cm^3
• 极化性: 45.02494 Å^3
• 极化表面积: 61.46 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: 3.38
• LOG S: -4.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7