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

• ChemBase编号: 772099
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)Nc2c(cc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(CC1)n1nnc(c1)CN(C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-11-17(27-4)5-6-18(14)20-19(26)24-9-7-16(8-10-24)25-13-15(21-22-25)12-23(2)3/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,20,26)
• InChIKey: OEIMUHUSERYREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4473195
• Log P: 1.5602483
• 摩尔折射率: 117.6974 cm^3
• 极化性: 39.84837 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.25803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17255788

Provided by Chembridge

• Log P: -0.13
• LOG S: -3.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1