(1-{[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 662108
• 分子式: C16H22ClN5O2S
• 平均质量: 383.89618
• 单一同位素质量: 383.11827365
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C16H22ClN5O2S/c1-12-4-2-6-15(17)16(12)25(23,24)22-7-3-5-13(10-22)9-21-11-14(8-18)19-20-21/h2,4,6,11,13H,3,5,7-10,18H2,1H3
• InChIKey: XWRZBZYLFASOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(2-chloro-6-methylbenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(2-chloro-6-methylphenyl)sulfonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8551573
• LogD (pH = 7.4): 0.80993223
• Log P: 1.7103593
• 摩尔折射率: 109.3071 cm^3
• 极化性: 38.531452 Å^3
• 极化表面积: 94.11 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.34
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4