3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 826059
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CNC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-13-19(25)24-10-8-16(9-11-24)27-18-7-6-14(12-17(18)21)20(26)23-15-4-2-3-5-15/h6-7,12,15-16,22H,2-5,8-11,13H2,1H3,(H,23,26)
• InChIKey: NPUZTSUSGFOPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(N-methylglycyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3651185
• LogD (pH = 7.4): 0.18634365
• Log P: 1.6107885
• 摩尔折射率: 105.5709 cm^3
• 极化性: 40.9726 Å^3
• 极化表面积: 70.67 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: 2.59
• LOG S: -4.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6