3-(1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide

• ChemBase编号: 672613
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N6O/c23-21(29)13-10-17-5-4-14-27(15-17)22-24-25-26-28(22)16-18-8-11-20(12-9-18)19-6-2-1-3-7-19/h1-3,6-9,11-12,17H,4-5,10,13-16H2,(H2,23,29)
• InChIKey: LFCSLZOXIBIYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide
• 别名: 3-{1-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.895173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4939954
• LogD (pH = 7.4): 3.493996
• Log P: 3.493996
• 摩尔折射率: 126.4885 cm^3
• 极化性: 44.03496 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.73
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7