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

• ChemBase编号: 395013
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1c(C)nn(c1Cl)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H29ClN4O3/c1-14-19(21(23)26(2)25-14)13-27-10-8-16(9-11-27)30-20-12-17(29-3)6-7-18(20)22(28)24-15-4-5-15/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3,(H,24,28)
• InChIKey: IGYULZBGPJRCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23650753
• LogD (pH = 7.4): 1.6559714
• Log P: 1.827349
• 摩尔折射率: 128.5352 cm^3
• 极化性: 44.86046 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.05
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6