1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 673075
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H34N4O/c1-18-3-5-19(6-4-18)25-13-8-20(9-14-25)26-16-15-24(2)22(17-26)10-7-21(27)23-12-11-22/h3-6,20H,7-17H2,1-2H3,(H,23,27)
• InChIKey: QIBZHVUEEDXTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.865985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7150565
• LogD (pH = 7.4): -0.33706406
• Log P: 1.760998
• 摩尔折射率: 111.7431 cm^3
• 极化性: 42.93925 Å^3
• 极化表面积: 38.82 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: 1.19
• LOG S: -2.92
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2