1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 335211
• 分子式: C22H31FN6O
• 平均质量: 414.5195432
• 单一同位素质量: 414.25433786
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(c2c(F)cccc2)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H31FN6O/c1-17-8-12-27(13-9-17)16-21-24-25-26-29(21)11-4-7-22(30)28-14-10-18(15-28)19-5-2-3-6-20(19)23/h2-3,5-6,17-18H,4,7-16H2,1H3
• InChIKey: KPDVYOWFCNJWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 1-[(1-{4-[3-(2-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7601029
• LogD (pH = 7.4): 2.070971
• Log P: 2.1960032
• 摩尔折射率: 127.5735 cm^3
• 极化性: 43.563156 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7