2-[1-({1-[5-methyl-2-(methylamino)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 485116
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(c1c(ccc(c1)C)NC)N1CC(Cn2nnc(c2)CCO)CCC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(C)ccc1NC
• InChI: InChI=1S/C19H27N5O2/c1-14-5-6-18(20-2)17(10-14)19(26)23-8-3-4-15(11-23)12-24-13-16(7-9-25)21-22-24/h5-6,10,13,15,20,25H,3-4,7-9,11-12H2,1-2H3
• InChIKey: UJRIMRVZFSNASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[5-methyl-2-(methylamino)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[5-methyl-2-(methylamino)benzoyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[5-methyl-2-(methylamino)benzoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8154715
• LogD (pH = 7.4): 1.81757
• Log P: 1.8175968
• 摩尔折射率: 114.6585 cm^3
• 极化性: 37.993797 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6