5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 352966
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1c(C)n[nH]c1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-15-21(16(2)27-26-15)14-25-23(29)20-13-17(24)7-8-22(20)30-19-9-11-28(12-10-19)18-5-3-4-6-18/h7-8,13,18-19H,3-6,9-12,14H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: DNIPPYZSWFXIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.56852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13425456
• LogD (pH = 7.4): 1.2061378
• Log P: 3.235032
• 摩尔折射率: 121.2066 cm^3
• 极化性: 45.958397 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.62
• LOG S: -6.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6