3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase编号: 736716
• 分子式: C20H25Cl2FN4O
• 平均质量: 427.3431032
• 单一同位素质量: 426.13894502
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H25Cl2FN4O/c1-13-16(20(22)26(2)25-13)12-27-9-7-14(8-10-27)3-6-19(28)24-15-4-5-18(23)17(21)11-15/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,24,28)
• InChIKey: YLAJOVKQMILJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3290564
• LogD (pH = 7.4): 3.0756333
• Log P: 3.6802576
• 摩尔折射率: 123.758 cm^3
• 极化性: 42.349384 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6