4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 440755
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H31FN4O/c1-24-14-15-26(16-21(24)9-6-20(27)23-11-10-21)17-7-12-25(13-8-17)19-5-3-2-4-18(19)22/h2-5,17H,6-16H2,1H3,(H,23,27)
• InChIKey: WMYUBOFYPLNQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.796938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9776895
• LogD (pH = 7.4): -0.60841525
• Log P: 1.3902786
• 摩尔折射率: 106.9183 cm^3
• 极化性: 40.822987 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: 1.09
• LOG S: -2.86
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2