1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 418255
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC(C(CC(C)C)O)CC2)cc1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1ccc(cc1)n1cnnn1)O)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)11-18(25)16-7-9-23(10-8-16)19(26)12-15-3-5-17(6-4-15)24-13-20-21-22-24/h3-6,13-14,16,18,25H,7-12H2,1-2H3
• InChIKey: RSGNUGTWLDMRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7381734
• LogD (pH = 7.4): 1.7381735
• Log P: 1.7381735
• 摩尔折射率: 102.5508 cm^3
• 极化性: 38.85586 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6