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

• ChemBase编号: 707160
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1nn(cn1)CCC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCn1cnnn1
• InChI: InChI=1S/C12H21N5O2/c1-11(2)8-16(7-5-12(11,3)19)10(18)4-6-17-9-13-14-15-17/h9,19H,4-8H2,1-3H3/t12-/m0/s1
• InChIKey: MWERODIPSQBSJX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (4S*)-3,3,4-trimethyl-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7215716
• LogD (pH = 7.4): -0.7215714
• Log P: -0.7215713
• 摩尔折射率: 83.056 cm^3
• 极化性: 26.822792 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.7
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3