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

• ChemBase编号: 858714
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H32N4O/c1-23-15-16-25(17-21(23)10-7-20(26)22-12-11-21)19-8-13-24(14-9-19)18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3,(H,22,26)
• InChIKey: RQCMIOFKYXDMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1785917
• LogD (pH = 7.4): -0.8420676
• Log P: 1.2475767
• 摩尔折射率: 106.7019 cm^3
• 极化性: 41.174576 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: 0.73
• LOG S: -2.42
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2