1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 780665
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCn1nnnc1C
• InChI: InChI=1S/C12H21N5O2/c1-9-8-16(7-5-12(9,3)19)11(18)4-6-17-10(2)13-14-15-17/h9,19H,4-8H2,1-3H3/t9-,12+/m1/s1
• InChIKey: TWXZBZCCWORJAE-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0908588
• LogD (pH = 7.4): -1.0908582
• Log P: -1.0908582
• 摩尔折射率: 83.1538 cm^3
• 极化性: 26.746967 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: -0.53
• LOG S: -2.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3