4-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyridine

• ChemBase编号: 384791
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c26-19(18-3-1-15(2-4-18)13-25-14-21-22-23-25)24-11-7-17(8-12-24)16-5-9-20-10-6-16/h1-6,9-10,14,17H,7-8,11-13H2
• InChIKey: HESGKFCHWNIPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3135524
• LogD (pH = 7.4): 1.4269781
• Log P: 1.428694
• 摩尔折射率: 111.6477 cm^3
• 极化性: 36.75817 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.98
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4