(3S,4R)-4-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 554184
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cc1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-16-12-24(10-9-19(16,3)26)18(25)15-7-5-14(6-8-15)17-20-22-23(4)21-17/h5-8,13,16,26H,9-12H2,1-4H3/t16-,19+/m0/s1
• InChIKey: LJHMIPNEVDUZOJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5632725
• LogD (pH = 7.4): 2.5632725
• Log P: 2.5632727
• 摩尔折射率: 124.0375 cm^3
• 极化性: 38.56583 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.707141

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4