(3S,4R)-4-(3-methylthiophen-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol

• ChemBase编号: 599496
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-7-9-27-18(13)16-6-8-23(11-17(16)25)19(26)15-4-2-14(3-5-15)10-24-12-20-21-22-24/h2-5,7,9,12,16-17,25H,6,8,10-11H2,1H3/t16-,17-/m1/s1
• InChIKey: UXURGVSPYXEHHV-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.075719
• LogD (pH = 7.4): 2.0757194
• Log P: 2.0757194
• 摩尔折射率: 117.0754 cm^3
• 极化性: 38.73074 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.54
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4