N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 344752
• 分子式: C19H24F2N6O2
• 平均质量: 406.4296664
• 单一同位素质量: 406.19288048
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H24F2N6O2/c20-16-5-3-15(10-17(16)21)11-22-18(28)6-4-14-2-1-8-26(12-14)19(29)7-9-27-13-23-24-25-27/h3,5,10,13-14H,1-2,4,6-9,11-12H2,(H,22,28)
• InChIKey: KGQHSHYPCRDXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.221079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91896194
• LogD (pH = 7.4): 0.9189622
• Log P: 0.91896224
• 摩尔折射率: 115.1795 cm^3
• 极化性: 38.280148 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.81
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8