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

• ChemBase编号: 390140
• 分子式: C20H27FN6O2
• 平均质量: 402.4657832
• 单一同位素质量: 402.21795235
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2ccc(cc2)F)CCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27FN6O2/c21-17-7-5-16(6-8-17)18-3-1-9-26(18)20(28)4-2-10-27-19(22-23-24-27)15-25-11-13-29-14-12-25/h5-8,18H,1-4,9-15H2
• InChIKey: MBIPWYPNOQJHLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.95
• LOG S: -1.83
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 119.6736 cm^3
• 极化性: 40.617096 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0773222
• LogD (pH = 7.4): 1.1249387
• Log P: 1.1255808