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

• ChemBase编号: 595959
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2cc(F)ccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H29FN6O2/c22-18-6-3-5-17(15-18)19-7-1-2-9-27(19)21(29)8-4-10-28-20(23-24-25-28)16-26-11-13-30-14-12-26/h3,5-6,15,19H,1-2,4,7-14,16H2
• InChIKey: CMXJBEBVWHGUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-[(1-{4-[2-(3-fluorophenyl)-1-piperidinyl]-4-oxobutyl}-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): 1.5218909
• LogD (pH = 7.4): 1.5695074
• Log P: 1.5701495
• 摩尔折射率: 124.2746 cm^3
• 极化性: 42.448616 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.4
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7