N-{1-oxaspiro[4.4]nonan-3-yl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 762731
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(NC1CC2(OC1)CCCC2)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C21H30N2O2/c24-20(22-19-14-21(25-16-19)10-2-3-11-21)18-8-6-17(7-9-18)15-23-12-4-1-5-13-23/h6-9,19H,1-5,10-16H2,(H,22,24)
• InChIKey: YSMRSNGHXFNYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.1549095
• LogD (pH = 7.4): 1.4620169
• Log P: 3.019022
• 摩尔折射率: 100.6307 cm^3
• 极化性: 38.970272 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.993595
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3