N-(4-chloro-2-methylphenyl)-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 513702
• 分子式: C19H27ClN6O
• 平均质量: 390.91028
• 单一同位素质量: 390.19348719
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2c(cc(cc2)Cl)C)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C19H27ClN6O/c1-14-10-16(20)4-5-18(14)21-19(27)25-8-6-15(7-9-25)11-26-13-17(22-23-26)12-24(2)3/h4-5,10,13,15H,6-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: SYUBJXXQQYYLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-4-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.570189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3918247
• LogD (pH = 7.4): 2.6689005
• Log P: 2.7825649
• 摩尔折射率: 120.857 cm^3
• 极化性: 40.96358 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5