1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 728754
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N7O/c27-19(18-5-3-16(4-6-18)14-26-15-21-22-23-26)25-10-8-24(9-11-25)13-17-2-1-7-20-12-17/h1-7,12,15H,8-11,13-14H2
• InChIKey: QBWWNYFCRCDLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• 别名: 1-(pyridin-3-ylmethyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12858795
• LogD (pH = 7.4): 0.6963757
• Log P: 0.72909755
• 摩尔折射率: 115.5248 cm^3
• 极化性: 38.285553 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.47
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5