3-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pentan-3-amine

• ChemBase编号: 566911
• 分子式: C14H27N5O2S
• 平均质量: 329.46148
• 单一同位素质量: 329.18854613
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(N)(CC)CC)CCC1)C
• Canonical SMILES: CCC(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)C)(CC)N
• InChI: InChI=1S/C14H27N5O2S/c1-4-14(15,5-2)13-11-18(17-16-13)9-12-7-6-8-19(10-12)22(3,20)21/h11-12H,4-10,15H2,1-3H3
• InChIKey: SCORURLBMYLZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pentan-3-amine
• IUPAC传统名: 3-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}pentan-3-amine
• 别名: 3-(1-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-3-pentanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3419957
• LogD (pH = 7.4): -0.9421679
• Log P: 0.52494204
• 摩尔折射率: 97.5673 cm^3
• 极化性: 34.496033 Å^3
• 极化表面积: 94.11 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: 0.07
• LOG S: -1.96
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5