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

• ChemBase编号: 785696
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: n1nn(cn1)CCC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C23H26N6O2/c30-22(12-14-29-17-25-26-27-29)28-13-4-5-18(16-28)15-24-23(31)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11,17-18H,4-5,12-16H2,(H,24,31)
• InChIKey: STSKZUZDABMDJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7416985
• LogD (pH = 7.4): 1.741699
• Log P: 1.741699
• 摩尔折射率: 131.2857 cm^3
• 极化性: 45.81349 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.91
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7