2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenyl-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 563069
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(C(C(=O)N2CCC(CC2)c2ccncc2)c2ccccc2)nnnc1C
• Canonical SMILES: Cc1nnnn1C(C(=O)N1CCC(CC1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-15-22-23-24-26(15)19(18-5-3-2-4-6-18)20(27)25-13-9-17(10-14-25)16-7-11-21-12-8-16/h2-8,11-12,17,19H,9-10,13-14H2,1H3
• InChIKey: LPHZOAMZOQITTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenyl-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenyl-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4689735
• LogD (pH = 7.4): 1.5823995
• Log P: 1.5841154
• 摩尔折射率: 114.6621 cm^3
• 极化性: 38.810673 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: 1.75
• LOG S: -2.04
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4