3-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-methanesulfonylpiperidine

• ChemBase编号: 369210
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CN2CC(CC2)(C)C)CCC1)C
• Canonical SMILES: CC1(C)CCN(C1)Cc1nnn(c1)CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H29N5O2S/c1-16(2)6-8-19(13-16)11-15-12-20(18-17-15)9-14-5-4-7-21(10-14)24(3,22)23/h12,14H,4-11,13H2,1-3H3
• InChIKey: CCKCKAVEKXTOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-methanesulfonylpiperidine
• IUPAC传统名: 3-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)-1-methanesulfonylpiperidine
• 别名: 3-({4-[(3,3-dimethyl-1-pyrrolidinyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5724998
• LogD (pH = 7.4): 0.074669436
• Log P: 0.44276658
• 摩尔折射率: 105.7921 cm^3
• 极化性: 37.44683 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.85
• LOG S: -1.51
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4