3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 703251
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-2-28-16-17(14-25-28)15-27-11-9-20(10-12-27)30-22-8-7-18(13-21(22)24)23(29)26-19-5-3-4-6-19/h7-8,13-14,16,19-20H,2-6,9-12,15H2,1H3,(H,26,29)
• InChIKey: FVXQCULWNIEIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2752334
• LogD (pH = 7.4): 2.9575467
• Log P: 3.3845847
• 摩尔折射率: 131.43 cm^3
• 极化性: 46.059326 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.64
• LOG S: -6.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6