1-[2-(4-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: 547339
• 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)N1C(c2ccc(cc2)F)CCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H31FN6O/c1-17-10-14-27(15-11-17)16-21-24-25-26-29(21)13-3-5-22(30)28-12-2-4-20(28)18-6-8-19(23)9-7-18/h6-9,17,20H,2-5,10-16H2,1H3
• InChIKey: WYEKNIYLIXTXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-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-[2-(4-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-[2-(4-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): 1.0455663
• LogD (pH = 7.4): 2.3564346
• Log P: 2.4814665
• 摩尔折射率: 127.2897 cm^3
• 极化性: 43.56126 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: -3.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7