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

• ChemBase编号: 756029
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H20N6O2/c26-19(24-10-6-16(7-11-24)15-4-8-20-9-5-15)13-27-18-3-1-2-17(12-18)25-14-21-22-23-25/h1-5,8-9,12,14,16H,6-7,10-11,13H2
• InChIKey: YCHVTTXUBZRLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586262
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.909767
• LogD (pH = 7.4): 1.0231925
• Log P: 1.0249085
• 摩尔折射率: 101.785 cm^3
• 极化性: 38.40869 Å^3
• 极化表面积: 86.03 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: 1.0
• LOG S: -1.41
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5