1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 462864
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23FN6O2/c19-15-5-3-14(4-6-15)16-2-1-7-24(16)18(26)13-25-17(20-21-22-25)12-23-8-10-27-11-9-23/h3-6,16H,1-2,7-13H2
• InChIKey: BPNHGTBEXNAXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5849584
• LogD (pH = 7.4): 0.5997155
• Log P: 0.59990686
• 摩尔折射率: 110.2192 cm^3
• 极化性: 36.957485 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.02
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5