N-{[1-(methoxymethyl)cyclopentyl]methyl}-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 725034
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(NCC1(COC)CCCC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H32N2O2/c1-25-16-21(10-2-3-11-21)15-23-20(24)19-8-6-17(7-9-19)13-18-5-4-12-22-14-18/h6-9,18,22H,2-5,10-16H2,1H3,(H,23,24)
• InChIKey: OUIJRMDPVBBYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.188765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14171514
• LogD (pH = 7.4): 0.42336506
• Log P: 3.0852203
• 摩尔折射率: 102.0461 cm^3
• 极化性: 39.627327 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.32
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7