N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide

• ChemBase编号: 641428
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c27-19(21-15-18-7-4-14-28-18)9-8-16-10-12-25(13-11-16)20-22-23-24-26(20)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2,(H,21,27)
• InChIKey: OJSWKZLLLVSBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide
• 别名: 3-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.400513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3445668
• LogD (pH = 7.4): 2.3445673
• Log P: 2.3445673
• 摩尔折射率: 109.4264 cm^3
• 极化性: 41.184517 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.56
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7