N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 327428
• 分子式: C16H30N6O2S
• 平均质量: 370.5134
• 单一同位素质量: 370.21509523
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCCC2)C)CCC1)N(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)N(C)C)CN1CCCCC1
• InChI: InChI=1S/C16H30N6O2S/c1-19(2)25(23,24)22-11-7-8-14(12-22)16-18-17-15(20(16)3)13-21-9-5-4-6-10-21/h14H,4-13H2,1-3H3
• InChIKey: OTJRGHQNFBLYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9487101
• LogD (pH = 7.4): -0.6567586
• Log P: -0.53824157
• 摩尔折射率: 100.5907 cm^3
• 极化性: 38.90197 Å^3
• 极化表面积: 74.57 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: 0
• Log P: -0.23
• LOG S: -2.01
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3