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

• ChemBase编号: 604785
• 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(CN2CCCCC2)cc1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-25-17-21(11-3-4-12-21)16-22-20(24)19-9-7-18(8-10-19)15-23-13-5-2-6-14-23/h7-10H,2-6,11-17H2,1H3,(H,22,24)
• InChIKey: JFUKJJVURDZITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07499632
• LogD (pH = 7.4): 1.6915404
• Log P: 3.2493958
• 摩尔折射率: 102.7858 cm^3
• 极化性: 39.701717 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7