1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 664161
• 分子式: C13H23N5O3
• 平均质量: 297.35342
• 单一同位素质量: 297.18008962
• SMILES: n1nn(cn1)CCC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C13H23N5O3/c1-12(2)8-17(7-5-13(12,20)9-21-3)11(19)4-6-18-10-14-15-16-18/h10,20H,4-9H2,1-3H3/t13-/m1/s1
• InChIKey: MJXJZRAZOXACLL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1253551
• LogD (pH = 7.4): -1.1253551
• Log P: -1.1253548
• 摩尔折射率: 89.3509 cm^3
• 极化性: 29.38899 Å^3
• 极化表面积: 93.37 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: 1
• Log P: -0.27
• LOG S: -2.45
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5