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

• ChemBase编号: 365238
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-23(2,3)16-28-10-8-19(9-11-28)30-21-7-6-18(12-20(21)24)22(29)26(4)14-17-13-25-27(5)15-17/h6-7,12-13,15,19H,8-11,14,16H2,1-5H3
• InChIKey: HEULJCDJYVGXIA-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-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24443218
• LogD (pH = 7.4): 1.7546935
• Log P: 3.519055
• 摩尔折射率: 133.3072 cm^3
• 极化性: 46.783398 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.4
• LOG S: -4.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7