1-methyl-3-phenyl-8-(piperidin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 325236
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CC2)C1CCNCC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C1CCNCC1)c1ccccc1
• InChI: InChI=1S/C20H31N3/c1-22-16-18(17-5-3-2-4-6-17)15-20(22)9-13-23(14-10-20)19-7-11-21-12-8-19/h2-6,18-19,21H,7-16H2,1H3
• InChIKey: JMIRQFVJAJOHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(piperidin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-3-phenyl-8-(piperidin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-3-phenyl-8-(4-piperidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.6073017
• LogD (pH = 7.4): -3.7958405
• Log P: 1.6890768
• 摩尔折射率: 97.5928 cm^3
• 极化性: 38.48286 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.97
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 2