4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 546261
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2cc(OC)ccc2)CC1)CN(C)C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H28N6O2/c1-23(2)13-17-21-22-18(24(17)3)14-8-10-25(11-9-14)19(26)20-15-6-5-7-16(12-15)27-4/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,26)
• InChIKey: ZDXFDCZWTCIEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(3-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.006293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31971675
• LogD (pH = 7.4): 0.6678357
• Log P: 0.719176
• 摩尔折射率: 108.0286 cm^3
• 极化性: 39.849487 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5